1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

C21H17ClN2O2S3 — CID 2820398

IUPAC1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c2c1C(=O)CCC2
InChIInChI=1S/C21H17ClN2O2S3/c1-27-20-18-14(3-2-4-16(18)25)19(29-20)15-9-10-23-21(24-15)28-11-17(26)12-5-7-13(22)8-6-12/h5-10H,2-4,11H2,1H3
InChIKeyDGGJIQFHJIQSNF-UHFFFAOYSA-N
MW461.03 g/mol
LogP6.07
Rot. Bonds6

About 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 2820398) has the molecular formula C21H17ClN2O2S3 and a molecular weight of 461.03 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID2820398
Molecular FormulaC21H17ClN2O2S3
Molecular Weight461.03 g/mol
Exact Mass460.01
IUPAC Name1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c2c1C(=O)CCC2
InChIInChI=1S/C21H17ClN2O2S3/c1-27-20-18-14(3-2-4-16(18)25)19(29-20)15-9-10-23-21(24-15)28-11-17(26)12-5-7-13(22)8-6-12/h5-10H,2-4,11H2,1H3
InChIKeyDGGJIQFHJIQSNF-UHFFFAOYSA-N
XLogP6.07
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (CID 2820398) is 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is CSc1sc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c2c1C(=O)CCC2.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is DGGJIQFHJIQSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S3/c1-27-20-18-14(3-2-4-16(18)25)19(29-20)15-9-10-23-21(24-15)28-11-17(26)12-5-7-13(22)8-6-12/h5-10H,2-4,11H2,1H3.
What are the key properties of 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 461.03 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 2820398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).