6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C14H13N3O2S3 — CID 2504325

IUPAC6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2nc(CSc3nc(C)cs3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H13N3O2S3/c1-6-4-20-14(15-6)21-5-9-16-12(19)10-7(2)11(8(3)18)22-13(10)17-9/h4H,5H2,1-3H3,(H,16,17,19)
InChIKeyHAXGMEVCMHTPEN-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.55
Rot. Bonds4

About 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2504325) has the molecular formula C14H13N3O2S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2504325
Molecular FormulaC14H13N3O2S3
Molecular Weight351.48 g/mol
Exact Mass351.02
IUPAC Name6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2nc(CSc3nc(C)cs3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H13N3O2S3/c1-6-4-20-14(15-6)21-5-9-16-12(19)10-7(2)11(8(3)18)22-13(10)17-9/h4H,5H2,1-3H3,(H,16,17,19)
InChIKeyHAXGMEVCMHTPEN-UHFFFAOYSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2504325) is 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(=O)c1sc2nc(CSc3nc(C)cs3)[nH]c(=O)c2c1C.
What is the InChIKey of 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HAXGMEVCMHTPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S3/c1-6-4-20-14(15-6)21-5-9-16-12(19)10-7(2)11(8(3)18)22-13(10)17-9/h4H,5H2,1-3H3,(H,16,17,19).
What are the key properties of 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 351.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2504325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).