8016-5934 Screening compound: N~3~-(2-methylphenyl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

8016-5934 Screening compound: N~3~-(2-methylphenyl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
8016-5934 Screening compound: N~3~-(2-methylphenyl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5934
N~3~-(2-methylphenyl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

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

8016-5934

Molecular Formula

C21H20N2O3S2 (C21 H20 N2 O3 S2)

Compound Name

N~3~-(2-methylphenyl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

IUPAC name

N-(2-methylphenyl)-2-(thiophene-2-sulfonyl)-1234-tetrahydroisoquinoline-3-carboxamide

SMILES

Cc(cccc1)c1NC(C(Cc1c(C2)cccc1)N2S(c1cccs1)(=O)=O)=O

InChI

InChI=1S/C21H20N2O3S2/c1-15-7-2-5-10-18(15)22-21(24)19-13-16-8-3-4-9-17(16)14-23(19)28(25,26)20-11-6-12-27-20/h2-12,19H,13-14H2,1H3,(H,22,24)/t19-/m0/s1

InChI Key

XEBAKHGVZINQLA-IBGZPJMESA-N

MDL Number (MFCD)

MFCD04426750

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.060

Distribution Coefficient, logD

4.059

Water Solubility, LogSw

-4.01

Polar Surface Area

55.494

Acid Dissociation Constant (pKa)

10.25

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.05

8016-5934 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 8016-5934 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5934?
Check Price and Availability of 8016-5934, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8016-5934 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5934
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5934
  • 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 8016-5934 available by request