5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide

C31H26N4O3S — CID 176510190

About 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide

5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 176510190) has the molecular formula C31H26N4O3S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide
• PubChem CID: 176510190
• Molecular Formula: C31H26N4O3S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.17
• IUPAC Name: 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide
• SMILES: Cc1ccccc1Nc1ncc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1NC(=O)c1csc2ccccc12
• InChI: InChI=1S/C31H26N4O3S/c1-18-8-2-6-12-24(18)33-29-25(34-31(38)23-17-39-27-13-7-5-11-22(23)27)14-20(16-32-29)30(37)35-28-21-10-4-3-9-19(21)15-26(28)36/h2-14,16-17,26,28,36H,15H2,1H3,(H,32,33)(H,34,38)(H,35,37)/t26-,28+/m0/s1
• InChIKey: QGMVRXDRPGOZLN-XTEPFMGCSA-N
• XLogP: 5.99
• TPSA: 103.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

The IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide (CID 176510190) is 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide.

What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1NC(=O)c1csc2ccccc12.

What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

The InChIKey is QGMVRXDRPGOZLN-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H26N4O3S/c1-18-8-2-6-12-24(18)33-29-25(34-31(38)23-17-39-27-13-7-5-11-22(23)27)14-20(16-32-29)30(37)35-28-21-10-4-3-9-19(21)15-26(28)36/h2-14,16-17,26,28,36H,15H2,1H3,(H,32,33)(H,34,38)(H,35,37)/t26-,28+/m0/s1.

What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 5.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 176510190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).