3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

C21H18N2OS2 — CID 46384815

IUPAC3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C
InChIInChI=1S/C21H18N2OS2/c1-14-8-6-7-11-16(14)13-25-21-22-17-12-18(15-9-4-3-5-10-15)26-19(17)20(24)23(21)2/h3-12H,13H2,1-2H3
InChIKeyCRTJQORIPRZWKV-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.26
Rot. Bonds4

About 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 46384815) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID46384815
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C
InChIInChI=1S/C21H18N2OS2/c1-14-8-6-7-11-16(14)13-25-21-22-17-12-18(15-9-4-3-5-10-15)26-19(17)20(24)23(21)2/h3-12H,13H2,1-2H3
InChIKeyCRTJQORIPRZWKV-UHFFFAOYSA-N
XLogP5.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.26
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
9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
2-phenyl-6,7,8,9-tetrahydrothieno[3',2':4,5]pyrimido[1,2-a]azepin-11(5H)-one
CID 3310123
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-(ethylsulfanyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1118016
3-butyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566536
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2247876
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2876582
{[3-(3-Methylbutyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetonitrile
CID 3244591
2-[(2-Fluorobenzyl)sulfanyl]-3-(3-methoxypropyl)[1]benzothieno[3,2-D]pyrimidin-4(3H)-one
CID 3505511
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 3586879

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 46384815) is 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is Cc1ccccc1CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C.
What is the InChIKey of 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is CRTJQORIPRZWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-14-8-6-7-11-16(14)13-25-21-22-17-12-18(15-9-4-3-5-10-15)26-19(17)20(24)23(21)2/h3-12H,13H2,1-2H3.
What are the key properties of 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 378.52 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46384815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).