5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C23H19ClN2O3S2 — CID 4840086

IUPAC5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SC(C)C(C)=O)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C23H19ClN2O3S2/c1-13(27)14(2)31-23-25-21-20(16(12-30-21)15-8-4-5-9-17(15)24)22(28)26(23)18-10-6-7-11-19(18)29-3/h4-12,14H,1-3H3
InChIKeyIFHNFELWNSDEBC-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.85
Rot. Bonds6

About 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 4840086) has the molecular formula C23H19ClN2O3S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID4840086
Molecular FormulaC23H19ClN2O3S2
Molecular Weight471.00 g/mol
Exact Mass470.05
IUPAC Name5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SC(C)C(C)=O)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C23H19ClN2O3S2/c1-13(27)14(2)31-23-25-21-20(16(12-30-21)15-8-4-5-9-17(15)24)22(28)26(23)18-10-6-7-11-19(18)29-3/h4-12,14H,1-3H3
InChIKeyIFHNFELWNSDEBC-UHFFFAOYSA-N
XLogP5.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 4840086) is 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(SC(C)C(C)=O)nc2scc(-c3ccccc3Cl)c2c1=O.
What is the InChIKey of 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IFHNFELWNSDEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S2/c1-13(27)14(2)31-23-25-21-20(16(12-30-21)15-8-4-5-9-17(15)24)22(28)26(23)18-10-6-7-11-19(18)29-3/h4-12,14H,1-3H3.
What are the key properties of 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 471.00 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4840086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).