3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H18N2O2S2 — CID 7207795

IUPAC3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)c1ccccc1
InChIInChI=1S/C21H18N2O2S2/c24-18(16-9-5-2-6-10-16)14-27-21-22-17-11-12-26-19(17)20(25)23(21)13-15-7-3-1-4-8-15/h1-10H,11-14H2
InChIKeyHEXWUMUUGTYHDN-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.91
Rot. Bonds6

About 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7207795) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7207795
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)c1ccccc1
InChIInChI=1S/C21H18N2O2S2/c24-18(16-9-5-2-6-10-16)14-27-21-22-17-11-12-26-19(17)20(25)23(21)13-15-7-3-1-4-8-15/h1-10H,11-14H2
InChIKeyHEXWUMUUGTYHDN-UHFFFAOYSA-N
XLogP3.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27396681
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 20902198
3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052890
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 20902206
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20902233
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20902214
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27563924
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155501
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27558267
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 756731
2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6624314
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563052

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7207795) is 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)c1ccccc1.
What is the InChIKey of 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is HEXWUMUUGTYHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c24-18(16-9-5-2-6-10-16)14-27-21-22-17-11-12-26-19(17)20(25)23(21)13-15-7-3-1-4-8-15/h1-10H,11-14H2.
What are the key properties of 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7207795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).