(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

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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).