3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C18H18ClN3O2S2 — CID 2052868

IUPAC3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCCC1
InChIInChI=1S/C18H18ClN3O2S2/c19-12-3-5-13(6-4-12)22-17(24)16-14(7-10-25-16)20-18(22)26-11-15(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2
InChIKeyXJQUKQXYCHSJAZ-UHFFFAOYSA-N
MW407.95 g/mol
LogP3.25
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2052868) has the molecular formula C18H18ClN3O2S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2052868
Molecular FormulaC18H18ClN3O2S2
Molecular Weight407.95 g/mol
Exact Mass407.05
IUPAC Name3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCCC1
InChIInChI=1S/C18H18ClN3O2S2/c19-12-3-5-13(6-4-12)22-17(24)16-14(7-10-25-16)20-18(22)26-11-15(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2
InChIKeyXJQUKQXYCHSJAZ-UHFFFAOYSA-N
XLogP3.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)acetamide
CID 1431156
N-(4-chlorophenyl)-2-[(4-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135461905
N-(4-chlorophenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide
CID 2937826
N-(4-chlorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135442547
3-(4-Chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052870
N-(4-chlorophenyl)-2-[methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetamide
CID 2539933
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236172
2-(4-(4-chlorophenyl)piperazin-1-yl)-5-(propan-2-ylidene)thiazol-4(5H)-one
CID 884205
3-(4-fluorophenyl)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 3241236
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2052865
2-((3-(4-chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorophenyl)acetamide
CID 2052876
2-((3-(4-chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(2-fluorophenyl)acetamide
CID 2052877

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2052868) is 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XJQUKQXYCHSJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S2/c19-12-3-5-13(6-4-12)22-17(24)16-14(7-10-25-16)20-18(22)26-11-15(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2.
What are the key properties of 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 407.95 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2052868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).