3716-0041 Screening compound: N-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

3716-0041 Screening compound: N-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
3716-0041 Screening compound: N-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3716-0041
N-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-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

3716-0041

Molecular Formula

C27H27N3O4S (C27 H27 N3 O4 S)

Compound Name

N-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

IUPAC name

N-(13-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxamide

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)cc(OC)c3O)C(Nc3nc(cccc4)c4s3)=O)=C2C1=O

InChI

InChI=1S/C27H27N3O4S/c1-14-22(25(33)30-26-29-16-7-5-6-8-21(16)35-26)23(15-9-10-18(31)20(11-15)34-4)24-17(28-14)12-27(2,3)13-19(24)32/h5-11,23,28,31H,12-13H2,1-4H3,(H,29,30,33)/t23-/m0/s1

InChI Key

UJDIFPMGVFPXCL-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02952842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.547

Distribution Coefficient, logD

2.494

Water Solubility, LogSw

-4.16

Polar Surface Area

80.952

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

3716-0041 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3716-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3716-0041?
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What is the minimum amount of 3716-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3716-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3716-0041
  • 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 3716-0041 available by request