2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one

C14H12N2OS2 — CID 3799614

IUPAC2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C14H12N2OS2/c1-16-13(17)12-11(7-8-18-12)15-14(16)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyZNDHTIWIGRVAMI-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.29
Rot. Bonds3

About 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 3799614) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID3799614
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C14H12N2OS2/c1-16-13(17)12-11(7-8-18-12)15-14(16)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyZNDHTIWIGRVAMI-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135468292
5,6-dimethyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 873444
N-(7-methyl-4-oxothieno[3,2-d][1,3]thiazin-2-yl)thiophene-2-carboxamide
CID 2810073
4-fluoro-N-(4-oxothieno[3,2-d][1,3]thiazin-2-yl)benzamide
CID 2810153
4-fluoro-N-(7-methyl-4-oxo-2-thieno[3,2-d][1,3]thiazinyl)benzamide
CID 2810154
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
2-Ethylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8110222
2-(4-Oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16279645
2-phenyl-6,7-dihydropyrrolo[1,2-a]thieno[3,2-d]pyrimidin-9(5H)-one
CID 900065
2-(Methyl(phenyl)amino)-4H-thieno[3,2-d][1,3]thiazin-4-one
CID 3243363
{[3-(3-Methylbutyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetonitrile
CID 3244591

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one (CID 3799614) is 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2ccccc2)nc2ccsc2c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZNDHTIWIGRVAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-16-13(17)12-11(7-8-18-12)15-14(16)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3799614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).