benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride

C69H71ClF4N10O7S2 — CID 158224289

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride (PubChem CID 158224289) has the molecular formula C69H71ClF4N10O7S2 and a molecular weight of 1327.97 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride
• PubChem CID: 158224289
• Molecular Formula: C69H71ClF4N10O7S2
• Molecular Weight: 1327.97 g/mol
• Exact Mass: 1326.46
• IUPAC Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN(C(=O)OCc4ccccc4)[C@@H](C)C(C)(C)C)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C37H37F2N5O4S.C29H31F2N5O2S.C3H3ClO/c1-6-32(45)40-26-13-10-14-27(20-26)44-29-16-15-25(19-28(29)41-35(44)42-34(46)31-18-17-30(49-31)33(38)39)21-43(23(2)37(3,4)5)36(47)48-22-24-11-8-7-9-12-24;1-6-25(37)33-19-8-7-9-20(15-19)36-22-11-10-18(16-32-17(2)29(3,4)5)14-21(22)34-28(36)35-27(38)24-13-12-23(39-24)26(30)31;1-2-3(4)5/h6-20,23,33H,1,21-22H2,2-5H3,(H,40,45)(H,41,42,46);6-15,17,26,32H,1,16H2,2-5H3,(H,33,37)(H,34,35,38);2H,1H2/t23-;17-;/m00./s1
• InChIKey: GDPOBVCEMBARIX-WJJZJSGTSA-N
• XLogP: 16.84
• TPSA: 210.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.97
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?

The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride (CID 158224289) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride.

What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?

The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN(C(=O)OCc4ccccc4)[C@@H](C)C(C)(C)C)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1.

What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?

The InChIKey is GDPOBVCEMBARIX-WJJZJSGTSA-N. The full InChI is InChI=1S/C37H37F2N5O4S.C29H31F2N5O2S.C3H3ClO/c1-6-32(45)40-26-13-10-14-27(20-26)44-29-16-15-25(19-28(29)41-35(44)42-34(46)31-18-17-30(49-31)33(38)39)21-43(23(2)37(3,4)5)36(47)48-22-24-11-8-7-9-12-24;1-6-25(37)33-19-8-7-9-20(15-19)36-22-11-10-18(16-32-17(2)29(3,4)5)14-21(22)34-28(36)35-27(38)24-13-12-23(39-24)26(30)31;1-2-3(4)5/h6-20,23,33H,1,21-22H2,2-5H3,(H,40,45)(H,41,42,46);6-15,17,26,32H,1,16H2,2-5H3,(H,33,37)(H,34,35,38);2H,1H2/t23-;17-;/m00./s1.

What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride has a molecular weight of 1327.97 g/mol, XLogP of 16.84, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride is sourced from PubChem (CID 158224289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).