D136-0112 Screening compound: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

D136-0112 Screening compound: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide
D136-0112 Screening compound: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D136-0112
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-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

D136-0112

Molecular Formula

C20H17N3O3S2 (C20 H17 N3 O3 S2)

Compound Name

N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

IUPAC name

N-[5-(ethylsulfanyl)-134-thiadiazol-2-yl]-1-oxo-3-phenyl-34-dihydro-1H-2-benzopyran-6-carboxamide

SMILES

CCSc1nnc(NC(c(cc2)cc(CC(c3ccccc3)O3)c2C3=O)=O)s1

InChI

InChI=1S/C20H17N3O3S2/c1-2-27-20-23-22-19(28-20)21-17(24)13-8-9-15-14(10-13)11-16(26-18(15)25)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,21,22,24)/t16-/m1/s1

InChI Key

FUVBDFBCPHFELZ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD06438583

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.018

Distribution Coefficient, logD

4.733

Water Solubility, LogSw

-4.67

Polar Surface Area

66.788

Acid Dissociation Constant (pKa)

7.43

Base Dissociation Constant (pKb)

-3.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with D136-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D136-0112?
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What is the minimum amount of D136-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D136-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D136-0112
  • 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 D136-0112 available by request