2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C26H22N2O2S2 — CID 3254361

IUPAC2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SC(c2ccccc2)c2ccccc2)nc2c(c1=O)SCC2
InChIInChI=1S/C26H22N2O2S2/c1-30-22-15-9-8-14-21(22)28-25(29)24-20(16-17-31-24)27-26(28)32-23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,23H,16-17H2,1H3
InChIKeyXUEZRRXVYPIWCG-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.77
Rot. Bonds6

About 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 3254361) has the molecular formula C26H22N2O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID3254361
Molecular FormulaC26H22N2O2S2
Molecular Weight458.61 g/mol
Exact Mass458.11
IUPAC Name2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SC(c2ccccc2)c2ccccc2)nc2c(c1=O)SCC2
InChIInChI=1S/C26H22N2O2S2/c1-30-22-15-9-8-14-21(22)28-25(29)24-20(16-17-31-24)27-26(28)32-23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,23H,16-17H2,1H3
InChIKeyXUEZRRXVYPIWCG-UHFFFAOYSA-N
XLogP5.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155280
N-benzyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155269
2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-(2-methoxyphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-phenyl-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 162218740
N-(4-bromophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3466308
N-(4-ethylphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155267
N-(2,4-difluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155262
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2052841
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155251
ethyl 4-[[2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 5055528
2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4295170
2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908
3-(4-methoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3264083

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 3254361) is 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccccc1-n1c(SC(c2ccccc2)c2ccccc2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XUEZRRXVYPIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S2/c1-30-22-15-9-8-14-21(22)28-25(29)24-20(16-17-31-24)27-26(28)32-23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,23H,16-17H2,1H3.
What are the key properties of 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 458.61 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3254361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).