3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide

C19H14Cl2N2OS2 — CID 2960619

About 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 2960619) has the molecular formula C19H14Cl2N2OS2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 2960619
• Molecular Formula: C19H14Cl2N2OS2
• Molecular Weight: 421.37 g/mol
• Exact Mass: 419.99
• IUPAC Name: 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1
• InChI: InChI=1S/C19H14Cl2N2OS2/c1-9-2-4-11-13(8-22)19(26-14(11)6-9)23-18(24)17-16(21)12-5-3-10(20)7-15(12)25-17/h3,5,7,9H,2,4,6H2,1H3,(H,23,24)
• InChIKey: CWIJPLGOWSAUSF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.37
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide (CID 2960619) is 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide is CC1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1.

What is the InChIKey of 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is CWIJPLGOWSAUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2OS2/c1-9-2-4-11-13(8-22)19(26-14(11)6-9)23-18(24)17-16(21)12-5-3-10(20)7-15(12)25-17/h3,5,7,9H,2,4,6H2,1H3,(H,23,24).

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

3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 421.37 g/mol, XLogP of 6.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2960619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).