K403-0965 Screening compound: ethyl 2-{2-[(4-butyl-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

K403-0965 Screening compound: ethyl 2-{2-[(4-butyl-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
K403-0965 Screening compound: ethyl 2-{2-[(4-butyl-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0965
ethyl 2-{2-[(4-butyl-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K403-0965

Molecular Formula

C30H39N5O5S2 (C30 H39 N5 O5 S2)

Compound Name

ethyl 2-{2-[(4-butyl-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(4-butyl-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-124-triazol-3-yl)sulfanyl]propanamido}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCCCn1c(SC(C)C(Nc2c(C(OCC)=O)c(CCCC3)c3s2)=O)nnc1CNC(Cc(cc1)ccc1OC)=O

InChI

InChI=1S/C30H39N5O5S2/c1-5-7-16-35-24(18-31-25(36)17-20-12-14-21(39-4)15-13-20)33-34-30(35)41-19(3)27(37)32-28-26(29(38)40-6-2)22-10-8-9-11-23(22)42-28/h12-15,19H,5-11,16-18H2,1-4H3,(H,31,36)(H,32,37)/t19-/m0/s1

InChI Key

CSLIOTQYNBSUMX-IBGZPJMESA-N

MDL Number (MFCD)

MFCD04411333

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

613.8

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.037

Distribution Coefficient, logD

2.735

Water Solubility, LogSw

-4.61

Polar Surface Area

101.042

Acid Dissociation Constant (pKa)

5.10

Base Dissociation Constant (pKb)

1.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

K403-0965 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K403-0965 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0965?
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What is the minimum amount of K403-0965 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0965
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0965
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K403-0965 available by request