2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H22N2OS2 — CID 3793264

IUPAC2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCCc2sc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3c21
InChIInChI=1S/C24H22N2OS2/c1-16-9-8-14-19-20(16)21-22(29-19)25-24(28-15-17-10-4-2-5-11-17)26(23(21)27)18-12-6-3-7-13-18/h2-7,10-13,16H,8-9,14-15H2,1H3
InChIKeyPQPXCJRUEJAPGU-UHFFFAOYSA-N
MW418.59 g/mol
LogP6.18
Rot. Bonds4

About 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3793264) has the molecular formula C24H22N2OS2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3793264
Molecular FormulaC24H22N2OS2
Molecular Weight418.59 g/mol
Exact Mass418.12
IUPAC Name2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCCc2sc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3c21
InChIInChI=1S/C24H22N2OS2/c1-16-9-8-14-19-20(16)21-22(29-19)25-24(28-15-17-10-4-2-5-11-17)26(23(21)27)18-12-6-3-7-13-18/h2-7,10-13,16H,8-9,14-15H2,1H3
InChIKeyPQPXCJRUEJAPGU-UHFFFAOYSA-N
XLogP6.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3832540
ethyl 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 40637666
(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40923643
2-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3695028
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4532436
3-ethylsulfanyl-11-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 5113757
7-tert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4279451
2-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3808414
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3793264) is 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCCc2sc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3c21.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PQPXCJRUEJAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS2/c1-16-9-8-14-19-20(16)21-22(29-19)25-24(28-15-17-10-4-2-5-11-17)26(23(21)27)18-12-6-3-7-13-18/h2-7,10-13,16H,8-9,14-15H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 418.59 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3793264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).