5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide

C31H26N4O3S — CID 176510273

About 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide

5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 176510273) has the molecular formula C31H26N4O3S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide
• PubChem CID: 176510273
• Molecular Formula: C31H26N4O3S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.17
• IUPAC Name: 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide
• SMILES: Cc1ccccc1Nc1ncc(C(=O)N[C@H]2COc3ccccc3C2)cc1NC(=O)c1csc2ccccc12
• InChI: InChI=1S/C31H26N4O3S/c1-19-8-2-5-11-25(19)34-29-26(35-31(37)24-18-39-28-13-7-4-10-23(24)28)15-21(16-32-29)30(36)33-22-14-20-9-3-6-12-27(20)38-17-22/h2-13,15-16,18,22H,14,17H2,1H3,(H,32,34)(H,33,36)(H,35,37)/t22-/m1/s1
• InChIKey: PDDPYENSASPGAK-JOCHJYFZSA-N
• XLogP: 6.33
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• 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	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

The IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide (CID 176510273) is 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide.

What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)N[C@H]2COc3ccccc3C2)cc1NC(=O)c1csc2ccccc12.

What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

The InChIKey is PDDPYENSASPGAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H26N4O3S/c1-19-8-2-5-11-25(19)34-29-26(35-31(37)24-18-39-28-13-7-4-10-23(24)28)15-21(16-32-29)30(36)33-22-14-20-9-3-6-12-27(20)38-17-22/h2-13,15-16,18,22H,14,17H2,1H3,(H,32,34)(H,33,36)(H,35,37)/t22-/m1/s1.

What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide?

5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 176510273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).