C505-0479 Screening compound: 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C505-0479 Screening compound: 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
C505-0479 Screening compound: 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C505-0479
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

C505-0479

Molecular Formula

C17H16FN3OS2 (C17 H16 FN3 OS2)

Compound Name

2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

2-[(6-fluoro-13-benzothiazol-2-yl)amino]-6-methyl-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

CC(CC1)Cc2c1c(C(N)=O)c(Nc1nc(ccc(F)c3)c3s1)s2

InChI

InChI=1S/C17H16FN3OS2/c1-8-2-4-10-12(6-8)23-16(14(10)15(19)22)21-17-20-11-5-3-9(18)7-13(11)24-17/h3,5,7-8H,2,4,6H2,1H3,(H2,19,22)(H,20,21)/t8-/m1/s1

InChI Key

FXKHCEPUGXTTCI-MRVPVSSYSA-N

MDL Number (MFCD)

MFCD05892785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.030

Distribution Coefficient, logD

4.030

Water Solubility, LogSw

-4.47

Polar Surface Area

52.686

Acid Dissociation Constant (pKa)

14.87

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

C505-0479 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Targeted Diversity Library (40567 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C505-0479 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C505-0479?
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What is the minimum amount of C505-0479 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C505-0479
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C505-0479
  • 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 C505-0479 available by request