3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C18H18ClN3O3S2 — CID 2052870

IUPAC3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1
InChIInChI=1S/C18H18ClN3O3S2/c19-12-1-3-13(4-2-12)22-17(24)16-14(5-10-26-16)20-18(22)27-11-15(23)21-6-8-25-9-7-21/h1-4H,5-11H2
InChIKeyZAMVNTRYLQZFKU-UHFFFAOYSA-N
MW423.95 g/mol
LogP2.48
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2052870) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2052870
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1
InChIInChI=1S/C18H18ClN3O3S2/c19-12-1-3-13(4-2-12)22-17(24)16-14(5-10-26-16)20-18(22)27-11-15(23)21-6-8-25-9-7-21/h1-4H,5-11H2
InChIKeyZAMVNTRYLQZFKU-UHFFFAOYSA-N
XLogP2.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236172
N-(4-chlorophenyl)-2-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl)acetamide
CID 16303723
3-(4-chlorophenyl)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2052868
2-((2-morpholino-2-oxoethyl)thio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155101
6-methyl-2-((2-morpholino-2-oxoethyl)thio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4176470
3-(2-Methoxyethyl)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4624597
2-((4-Chlorophenyl)imino)-3-(3-(4-morpholinyl)propyl)-4-thiazolidinone
CID 3043426
N-(5-chloro-2-piperidin-1-ylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 45869571
3-(4-chlorophenyl)-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756756
3-(4-chlorophenyl)-2-(ethylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756757
3-(4-chlorophenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756758
2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2052821

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2052870) is 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZAMVNTRYLQZFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c19-12-1-3-13(4-2-12)22-17(24)16-14(5-10-26-16)20-18(22)27-11-15(23)21-6-8-25-9-7-21/h1-4H,5-11H2.
What are the key properties of 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 423.95 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2052870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).