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

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

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide (PubChem CID 169308279) has the molecular formula C28H33ClN6O3S and a molecular weight of 569.13 g/mol. Its IUPAC name is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name	N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide
PubChem CID	169308279
Molecular Formula	C28H33ClN6O3S
Molecular Weight	569.13 g/mol
Exact Mass	568.20
IUPAC Name	N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide
SMILES	C=C(C)C(=O)Nc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cs1
InChI	InChI=1S/C28H33ClN6O3S/c1-18(2)26(37)31-23-15-19(17-39-23)27(38)32-28-30-22-11-7-10-21(29)25(22)35(28)20-9-5-6-14-34(16-20)24(36)12-8-13-33(3)4/h7-8,10-12,15,17,20H,1,5-6,9,13-14,16H2,2-4H3,(H,31,37)(H,30,32,38)/b12-8+/t20-/m1/s1
InChIKey	LUFQCQXAIQZJFF-GPVYEGESSA-N
XLogP	5.19
TPSA	99.57 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide?

The IUPAC name of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide (CID 169308279) is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-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]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide?

The canonical SMILES for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide is C=C(C)C(=O)Nc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cs1.

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

The InChIKey is LUFQCQXAIQZJFF-GPVYEGESSA-N. The full InChI is InChI=1S/C28H33ClN6O3S/c1-18(2)26(37)31-23-15-19(17-39-23)27(38)32-28-30-22-11-7-10-21(29)25(22)35(28)20-9-5-6-14-34(16-20)24(36)12-8-13-33(3)4/h7-8,10-12,15,17,20H,1,5-6,9,13-14,16H2,2-4H3,(H,31,37)(H,30,32,38)/b12-8+/t20-/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]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide?

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide has a molecular weight of 569.13 g/mol, XLogP of 5.19, 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]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide is sourced from PubChem (CID 169308279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).