2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H24N2O2S2 — CID 3832540

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)C(C)CCC4)cc1
InChIInChI=1S/C25H24N2O2S2/c1-16-7-6-10-20-21(16)22-23(31-20)26-25(27(24(22)28)18-8-4-3-5-9-18)30-15-17-11-13-19(29-2)14-12-17/h3-5,8-9,11-14,16H,6-7,10,15H2,1-2H3
InChIKeyUHLYIAFCCLDNLS-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.19
Rot. Bonds5

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

2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3832540) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3832540
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)C(C)CCC4)cc1
InChIInChI=1S/C25H24N2O2S2/c1-16-7-6-10-20-21(16)22-23(31-20)26-25(27(24(22)28)18-8-4-3-5-9-18)30-15-17-11-13-19(29-2)14-12-17/h3-5,8-9,11-14,16H,6-7,10,15H2,1-2H3
InChIKeyUHLYIAFCCLDNLS-UHFFFAOYSA-N
XLogP6.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3793264
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
7-tert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4279451
(5S)-5-methyl-3-(4-methylphenyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40923643
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-hexylsulfanyl-5-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3695028
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4532436
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanylmethyl]benzonitrile
CID 3336153
2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849146
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3832540) is 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)C(C)CCC4)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UHLYIAFCCLDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-16-7-6-10-20-21(16)22-23(31-20)26-25(27(24(22)28)18-8-4-3-5-9-18)30-15-17-11-13-19(29-2)14-12-17/h3-5,8-9,11-14,16H,6-7,10,15H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 448.61 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3832540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).