8640-0096 Screening compound: 2-[(3-allyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid

8640-0096 Screening compound: 2-[(3-allyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
8640-0096 Screening compound: 2-[(3-allyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0096
2-[(3-allyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid

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

8640-0096

Molecular Formula

C16H18N2O4S2 (C16 H18 N2 O4 S2)

Compound Name

2-[(3-allyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid

IUPAC name

2-{[1212-dimethyl-3-oxo-4-(prop-2-en-1-yl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl]sulfanyl}acetic acid

SMILES

CC(C)(C1)OCc2c1c(C(N(CC=C)C(SCC(O)=O)=N1)=O)c1s2

InChI

InChI=1S/C16H18N2O4S2/c1-4-5-18-14(21)12-9-6-16(2,3)22-7-10(9)24-13(12)17-15(18)23-8-11(19)20/h4H,1,5-8H2,2-3H3,(H,19,20)

InChI Key

SNSLCCKLTIUTBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00698466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.313

Distribution Coefficient, logD

-0.268

Water Solubility, LogSw

-1.93

Polar Surface Area

62.196

Acid Dissociation Constant (pKa)

4.82

Base Dissociation Constant (pKb)

-4.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

References: we are preparing a list of scientific research reports with 8640-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0096?
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What is the minimum amount of 8640-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0096
  • 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 8640-0096 available by request