(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile

C14H10N4OS3 — CID 8950511

IUPAC(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2ncnc3sccc23)n1
InChIInChI=1S/C14H10N4OS3/c1-8-5-21-14(18-8)10(4-15)11(19)6-22-13-9-2-3-20-12(9)16-7-17-13/h2-3,5,7,10H,6H2,1H3/t10-/m0/s1
InChIKeyKZFGHNFRLYHYFC-JTQLQIEISA-N
MW346.46 g/mol
LogP3.42
Rot. Bonds5

About (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile

(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile (PubChem CID 8950511) has the molecular formula C14H10N4OS3 and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
PubChem CID8950511
Molecular FormulaC14H10N4OS3
Molecular Weight346.46 g/mol
Exact Mass346.00
IUPAC Name(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2ncnc3sccc23)n1
InChIInChI=1S/C14H10N4OS3/c1-8-5-21-14(18-8)10(4-15)11(19)6-22-13-9-2-3-20-12(9)16-7-17-13/h2-3,5,7,10H,6H2,1H3/t10-/m0/s1
InChIKeyKZFGHNFRLYHYFC-JTQLQIEISA-N
XLogP3.42
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8954290
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 17398695
(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8012831
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 42952348
(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 30803812
4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43054813
(2R)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8951175
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile?
The IUPAC name of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile (CID 8950511) is (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile.
What is the SMILES notation for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile?
The canonical SMILES for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile is Cc1csc([C@@H](C#N)C(=O)CSc2ncnc3sccc23)n1.
What is the InChIKey of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile?
The InChIKey is KZFGHNFRLYHYFC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H10N4OS3/c1-8-5-21-14(18-8)10(4-15)11(19)6-22-13-9-2-3-20-12(9)16-7-17-13/h2-3,5,7,10H,6H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile?
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile has a molecular weight of 346.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile is sourced from PubChem (CID 8950511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).