5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride

C49H37ClF4N8O7S2 — CID 157317837

IUPAC5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C23H18F2N4O3S.C23H16F2N4O3S.C3H3ClO/c2*1-2-20(31)26-14-4-3-5-15(11-14)29-17-7-6-13(12-30)10-16(17)27-23(29)28-22(32)19-9-8-18(33-19)21(24)25;1-2-3(4)5/h2-11,21,30H,1,12H2,(H,26,31)(H,27,28,32);2-12,21H,1H2,(H,26,31)(H,27,28,32);2H,1H2
InChIKeyBDUWOBSMEJLOSY-UHFFFAOYSA-N
MW1025.46 g/mol
LogP11.05
Rot. Bonds15

About 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride

5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride (PubChem CID 157317837) has the molecular formula C49H37ClF4N8O7S2 and a molecular weight of 1025.46 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride
PubChem CID157317837
Molecular FormulaC49H37ClF4N8O7S2
Molecular Weight1025.46 g/mol
Exact Mass1024.19
IUPAC Name5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C23H18F2N4O3S.C23H16F2N4O3S.C3H3ClO/c2*1-2-20(31)26-14-4-3-5-15(11-14)29-17-7-6-13(12-30)10-16(17)27-23(29)28-22(32)19-9-8-18(33-19)21(24)25;1-2-3(4)5/h2-11,21,30H,1,12H2,(H,26,31)(H,27,28,32);2-12,21H,1H2,(H,26,31)(H,27,28,32);2H,1H2
InChIKeyBDUWOBSMEJLOSY-UHFFFAOYSA-N
XLogP11.05
TPSA206.41 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.46
LogP ≤ 511.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737324
N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 126737395
5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737403
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 126737406
tert-butyl N-[3-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]phenyl]carbamate
CID 126737489
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 145278623
5-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 160418792
5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride
CID 157300574
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
benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid
CID 158313541
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
CID 159251642
N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride
CID 159394126

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?
The IUPAC name of 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride (CID 157317837) is 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?
The canonical SMILES for 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-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(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?
The InChIKey is BDUWOBSMEJLOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S.C23H16F2N4O3S.C3H3ClO/c2*1-2-20(31)26-14-4-3-5-15(11-14)29-17-7-6-13(12-30)10-16(17)27-23(29)28-22(32)19-9-8-18(33-19)21(24)25;1-2-3(4)5/h2-11,21,30H,1,12H2,(H,26,31)(H,27,28,32);2-12,21H,1H2,(H,26,31)(H,27,28,32);2H,1H2.
What are the key properties of 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride?
5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride has a molecular weight of 1025.46 g/mol, XLogP of 11.05, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride is sourced from PubChem (CID 157317837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).