2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H12N2OS2 — CID 135903608

IUPAC2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(SCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N2OS2/c1-9-2-4-10(5-3-9)19-8-12-15-11-6-7-18-13(11)14(17)16-12/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyVNKANMNDYITYIR-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.59
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135903608) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135903608
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(SCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N2OS2/c1-9-2-4-10(5-3-9)19-8-12-15-11-6-7-18-13(11)14(17)16-12/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyVNKANMNDYITYIR-UHFFFAOYSA-N
XLogP3.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 135799440
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135714100
2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135680108
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 135783177
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135687359
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135426556
6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 135970660
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135993430
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
5-ethyl-4-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66065958
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135690691

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135903608) is 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(SCc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VNKANMNDYITYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-9-2-4-10(5-3-9)19-8-12-15-11-6-7-18-13(11)14(17)16-12/h2-7H,8H2,1H3,(H,15,16,17).
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).