N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide

C32H34ClN7O3S — CID 169308267

About N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide (PubChem CID 169308267) has the molecular formula C32H34ClN7O3S and a molecular weight of 632.19 g/mol. Its IUPAC name is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide
• PubChem CID: 169308267
• Molecular Formula: C32H34ClN7O3S
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.21
• IUPAC Name: N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide
• SMILES: C=CC(=O)Nc1cc(-c2ccncc2)sc1C(=O)Nc1nc2cccc(Cl)c2n1[C@@H]1CCCCN(C(=O)/C=C/CN(C)C)C1
• InChI: InChI=1S/C32H34ClN7O3S/c1-4-27(41)35-25-19-26(21-13-15-34-16-14-21)44-30(25)31(43)37-32-36-24-11-7-10-23(33)29(24)40(32)22-9-5-6-18-39(20-22)28(42)12-8-17-38(2)3/h4,7-8,10-16,19,22H,1,5-6,9,17-18,20H2,2-3H3,(H,35,41)(H,36,37,43)/b12-8+/t22-/m1/s1
• InChIKey: OHIVGCSFIJDRFW-QWDXWUACSA-N
• XLogP: 5.86
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide?

The IUPAC name of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide (CID 169308267) is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide.

What is the SMILES notation for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide?

The canonical SMILES for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide is C=CC(=O)Nc1cc(-c2ccncc2)sc1C(=O)Nc1nc2cccc(Cl)c2n1[C@@H]1CCCCN(C(=O)/C=C/CN(C)C)C1.

What is the InChIKey of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide?

The InChIKey is OHIVGCSFIJDRFW-QWDXWUACSA-N. The full InChI is InChI=1S/C32H34ClN7O3S/c1-4-27(41)35-25-19-26(21-13-15-34-16-14-21)44-30(25)31(43)37-32-36-24-11-7-10-23(33)29(24)40(32)22-9-5-6-18-39(20-22)28(42)12-8-17-38(2)3/h4,7-8,10-16,19,22H,1,5-6,9,17-18,20H2,2-3H3,(H,35,41)(H,36,37,43)/b12-8+/t22-/m1/s1.

What are the key properties of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide?

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide has a molecular weight of 632.19 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 169308267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).