2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile

C14H9ClN4OS2 — CID 25021050

IUPAC2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)n1N
InChIInChI=1S/C14H9ClN4OS2/c15-9-3-1-8(2-4-9)11-7-10-12(22-11)13(20)19(17)14(18-10)21-6-5-16/h1-4,7H,6,17H2
InChIKeyMFWWXOBNTZMAHK-UHFFFAOYSA-N
MW348.84 g/mol
LogP3.11
Rot. Bonds3

About 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile

2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile (PubChem CID 25021050) has the molecular formula C14H9ClN4OS2 and a molecular weight of 348.84 g/mol. Its IUPAC name is 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile
PubChem CID25021050
Molecular FormulaC14H9ClN4OS2
Molecular Weight348.84 g/mol
Exact Mass347.99
IUPAC Name2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)n1N
InChIInChI=1S/C14H9ClN4OS2/c15-9-3-1-8(2-4-9)11-7-10-12(22-11)13(20)19(17)14(18-10)21-6-5-16/h1-4,7H,6,17H2
InChIKeyMFWWXOBNTZMAHK-UHFFFAOYSA-N
XLogP3.11
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile (CID 25021050) is 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile is N#CCSc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)n1N.
What is the InChIKey of 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile?
The InChIKey is MFWWXOBNTZMAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4OS2/c15-9-3-1-8(2-4-9)11-7-10-12(22-11)13(20)19(17)14(18-10)21-6-5-16/h1-4,7H,6,17H2.
What are the key properties of 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile?
2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile has a molecular weight of 348.84 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 25021050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).