3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

C23H20ClN3O2S2 — CID 170977056

About 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (PubChem CID 170977056) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
• PubChem CID: 170977056
• Molecular Formula: C23H20ClN3O2S2
• Molecular Weight: 470.02 g/mol
• Exact Mass: 469.07
• IUPAC Name: 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
• SMILES: CC1CCc2c(sc(NC(=O)c3cccc(S(=O)Nc4ccccc4Cl)c3)c2C#N)C1
• InChI: InChI=1S/C23H20ClN3O2S2/c1-14-9-10-17-18(13-25)23(30-21(17)11-14)26-22(28)15-5-4-6-16(12-15)31(29)27-20-8-3-2-7-19(20)24/h2-8,12,14,27H,9-11H2,1H3,(H,26,28)
• InChIKey: JMCTZJWKDQIRAM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.02
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

The IUPAC name of 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (CID 170977056) is 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

What is the SMILES notation for 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

The canonical SMILES for 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is CC1CCc2c(sc(NC(=O)c3cccc(S(=O)Nc4ccccc4Cl)c3)c2C#N)C1.

What is the InChIKey of 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

The InChIKey is JMCTZJWKDQIRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c1-14-9-10-17-18(13-25)23(30-21(17)11-14)26-22(28)15-5-4-6-16(12-15)31(29)27-20-8-3-2-7-19(20)24/h2-8,12,14,27H,9-11H2,1H3,(H,26,28).

What are the key properties of 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide has a molecular weight of 470.02 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 170977056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).