3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H15ClN2O2S2 — CID 2052890

IUPAC3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)c1ccccc1
InChIInChI=1S/C20H15ClN2O2S2/c21-14-6-8-15(9-7-14)23-19(25)18-16(10-11-26-18)22-20(23)27-12-17(24)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyGDOYDBQWRGQYMT-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.51
Rot. Bonds5

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

3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2052890) has the molecular formula C20H15ClN2O2S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2052890
Molecular FormulaC20H15ClN2O2S2
Molecular Weight414.94 g/mol
Exact Mass414.03
IUPAC Name3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)c1ccccc1
InChIInChI=1S/C20H15ClN2O2S2/c21-14-6-8-15(9-7-14)23-19(25)18-16(10-11-26-18)22-20(23)27-12-17(24)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyGDOYDBQWRGQYMT-UHFFFAOYSA-N
XLogP4.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155501
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052875
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 756731
3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207795
2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052885
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2052834
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052849
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 756739
N-cyclohexyl-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155122
N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155240
(6R)-6-methyl-2-phenacylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158554
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4115991

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2052890) is 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is GDOYDBQWRGQYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S2/c21-14-6-8-15(9-7-14)23-19(25)18-16(10-11-26-18)22-20(23)27-12-17(24)13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 414.94 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2052890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).