N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide

C19H22N2OS2 — CID 7317652

About N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide

N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide (PubChem CID 7317652) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
• PubChem CID: 7317652
• Molecular Formula: C19H22N2OS2
• Molecular Weight: 358.53 g/mol
• Exact Mass: 358.12
• IUPAC Name: N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1
• InChI: InChI=1S/C19H22N2OS2/c1-4-19(2,3)12-7-8-13-14(11-20)18(24-16(13)10-12)21-17(22)15-6-5-9-23-15/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,22)/t12-/m0/s1
• InChIKey: QPBHNMXBPQDKSI-LBPRGKRZSA-N
• XLogP: 5.47
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide (CID 7317652) is N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide is CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1.

What is the InChIKey of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?

The InChIKey is QPBHNMXBPQDKSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2OS2/c1-4-19(2,3)12-7-8-13-14(11-20)18(24-16(13)10-12)21-17(22)15-6-5-9-23-15/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,22)/t12-/m0/s1.

What are the key properties of N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide?

N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 358.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7317652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).