5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C17H16N4OS2 — CID 8875362

IUPAC5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSC2=NCCCN2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C17H16N4OS2/c22-15-14-12(11-5-2-1-3-6-11)9-23-16(14)21-13(20-15)10-24-17-18-7-4-8-19-17/h1-3,5-6,9H,4,7-8,10H2,(H,18,19)(H,20,21,22)
InChIKeyQXBLRGQGCZPMTP-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.23
Rot. Bonds3

About 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8875362) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8875362
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSC2=NCCCN2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C17H16N4OS2/c22-15-14-12(11-5-2-1-3-6-11)9-23-16(14)21-13(20-15)10-24-17-18-7-4-8-19-17/h1-3,5-6,9H,4,7-8,10H2,(H,18,19)(H,20,21,22)
InChIKeyQXBLRGQGCZPMTP-UHFFFAOYSA-N
XLogP3.23
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one 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

2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40630922
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46687624
2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99136774
2-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35965595
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014
N',N'-dimethyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetohydrazide
CID 9179495
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41213938
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
CID 8866259
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4531135

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 8875362) is 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSC2=NCCCN2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QXBLRGQGCZPMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c22-15-14-12(11-5-2-1-3-6-11)9-23-16(14)21-13(20-15)10-24-17-18-7-4-8-19-17/h1-3,5-6,9H,4,7-8,10H2,(H,18,19)(H,20,21,22).
What are the key properties of 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 356.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8875362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).