C677-0050 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

C677-0050 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
C677-0050 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0050
ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

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

C677-0050

Molecular Formula

C27H29N5O3S (C27 H29 N5 O3 S)

Compound Name

ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

IUPAC name

ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-124-triazol-3-yl}sulfanyl)acetamido]benzoate

SMILES

CCOC(c(cccc1)c1NC(CSc1nnc(Cc2cccn2C)n1CCc1ccccc1)=O)=O

InChI

InChI=1S/C27H29N5O3S/c1-3-35-26(34)22-13-7-8-14-23(22)28-25(33)19-36-27-30-29-24(18-21-12-9-16-31(21)2)32(27)17-15-20-10-5-4-6-11-20/h4-14,16H,3,15,17-19H2,1-2H3,(H,28,33)

InChI Key

XYOHHVVUCHJKFH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.459

Distribution Coefficient, logD

4.445

Water Solubility, LogSw

-4.30

Polar Surface Area

71.027

Acid Dissociation Constant (pKa)

8.89

Base Dissociation Constant (pKb)

4.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

References: we are preparing a list of scientific research reports with C677-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C677-0050?
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What is the minimum amount of C677-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0050
  • 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 C677-0050 available by request