3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

C21H18N2OS3 — CID 18272910

IUPAC3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCSc1ccc(CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1
InChIInChI=1S/C21H18N2OS3/c1-23-20(24)18-17(15-6-4-3-5-7-15)13-26-19(18)22-21(23)27-12-14-8-10-16(25-2)11-9-14/h3-11,13H,12H2,1-2H3
InChIKeyWMXGCWYXKGDCPA-UHFFFAOYSA-N
MW410.59 g/mol
LogP5.68
Rot. Bonds5

About 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 18272910) has the molecular formula C21H18N2OS3 and a molecular weight of 410.59 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID18272910
Molecular FormulaC21H18N2OS3
Molecular Weight410.59 g/mol
Exact Mass410.06
IUPAC Name3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCSc1ccc(CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1
InChIInChI=1S/C21H18N2OS3/c1-23-20(24)18-17(15-6-4-3-5-7-15)13-26-19(18)22-21(23)27-12-14-8-10-16(25-2)11-9-14/h3-11,13H,12H2,1-2H3
InChIKeyWMXGCWYXKGDCPA-UHFFFAOYSA-N
XLogP5.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2416008
3-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16570333
3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 33287086
2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914169
2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41041532
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2568377
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
3-amino-2-(2-methylpropylsulfanyl)-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7569857
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25468712
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 18272910) is 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is CSc1ccc(CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WMXGCWYXKGDCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS3/c1-23-20(24)18-17(15-6-4-3-5-7-15)13-26-19(18)22-21(23)27-12-14-8-10-16(25-2)11-9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18272910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).