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

C27H31ClN6O3S — CID 169308246

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

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide (PubChem CID 169308246) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
• PubChem CID: 169308246
• Molecular Formula: C27H31ClN6O3S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
• SMILES: C=CC(=O)Nc1csc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1
• InChI: InChI=1S/C27H31ClN6O3S/c1-4-23(35)29-18-15-22(38-17-18)26(37)31-27-30-21-11-7-10-20(28)25(21)34(27)19-9-5-6-14-33(16-19)24(36)12-8-13-32(2)3/h4,7-8,10-12,15,17,19H,1,5-6,9,13-14,16H2,2-3H3,(H,29,35)(H,30,31,37)/b12-8+/t19-/m1/s1
• InChIKey: PGEGMVZLKDMDND-YRVHBARZSA-N
• XLogP: 4.80
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-4-(prop-2-enoylamino)thiophene-2-carboxamide?

The IUPAC name of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide (CID 169308246) is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-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]-4-(prop-2-enoylamino)thiophene-2-carboxamide?

The canonical SMILES for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide is C=CC(=O)Nc1csc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)c1.

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

The InChIKey is PGEGMVZLKDMDND-YRVHBARZSA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c1-4-23(35)29-18-15-22(38-17-18)26(37)31-27-30-21-11-7-10-20(28)25(21)34(27)19-9-5-6-14-33(16-19)24(36)12-8-13-32(2)3/h4,7-8,10-12,15,17,19H,1,5-6,9,13-14,16H2,2-3H3,(H,29,35)(H,30,31,37)/b12-8+/t19-/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]-4-(prop-2-enoylamino)thiophene-2-carboxamide?

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide has a molecular weight of 555.10 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-(prop-2-enoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 169308246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).