6197-5879 Screening compound: N~1~-(3,4-dimethoxyphenethyl)-2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide

6197-5879 Screening compound: N~1~-(3,4-dimethoxyphenethyl)-2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide
6197-5879 Screening compound: N~1~-(3,4-dimethoxyphenethyl)-2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6197-5879
N~1~-(3,4-dimethoxyphenethyl)-2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide

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

6197-5879

Molecular Formula

C22H26N4O4S (C22 H26 N4 O4 S)

Compound Name

N~1~-(3,4-dimethoxyphenethyl)-2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-2-{11-methyl-3-oxo-8-thia-456-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamide

SMILES

CC(CC1)Cc2c1c(C(N(CC(NCCc(cc1)cc(OC)c1OC)=O)N=N1)=O)c1s2

InChI

InChI=1S/C22H26N4O4S/c1-13-4-6-15-18(10-13)31-21-20(15)22(28)26(25-24-21)12-19(27)23-9-8-14-5-7-16(29-2)17(11-14)30-3/h5,7,11,13H,4,6,8-10,12H2,1-3H3,(H,23,27)/t13-/m1/s1

InChI Key

OOMPKSMAUHSUER-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD04065015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.838

Distribution Coefficient, logD

2.838

Water Solubility, LogSw

-3.42

Polar Surface Area

80.329

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

References: we are preparing a list of scientific research reports with 6197-5879 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6197-5879
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6197-5879
  • 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 6197-5879 available by request