(6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H22N2O2S2 — CID 1350850

About (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1350850) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 1350850
• Molecular Formula: C22H22N2O2S2
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.11
• IUPAC Name: (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)c1
• InChI: InChI=1S/C22H22N2O2S2/c1-13-5-3-6-15(11-13)23-21(26)19-16-9-8-14(2)12-18(16)28-22(19)24-20(25)17-7-4-10-27-17/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,23,26)(H,24,25)/t14-/m1/s1
• InChIKey: CYLWKLKIDFJIQN-CQSZACIVSA-N
• XLogP: 5.75
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1350850) is (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)c1.

What is the InChIKey of (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is CYLWKLKIDFJIQN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-13-5-3-6-15(11-13)23-21(26)19-16-9-8-14(2)12-18(16)28-22(19)24-20(25)17-7-4-10-27-17/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,23,26)(H,24,25)/t14-/m1/s1.

What are the key properties of (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1350850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).