(2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide

C21H20ClN3OS — CID 174278382

IUPAC(2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide
SMILESC=C(C)/C(C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1)=C(/Cl)C=C(C)C
InChIInChI=1S/C21H20ClN3OS/c1-12(2)10-15(22)19(13(3)4)21(26)23-14-7-8-16-17(11-14)25-20(24-16)18-6-5-9-27-18/h5-11H,3H2,1-2,4H3,(H,23,26)(H,24,25)/b19-15-
InChIKeyFQQUDCSUYYPKPV-CYVLTUHYSA-N
MW397.93 g/mol
LogP6.27
Rot. Bonds5

About (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide

(2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide (PubChem CID 174278382) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide
PubChem CID174278382
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name(2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide
SMILESC=C(C)/C(C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1)=C(/Cl)C=C(C)C
InChIInChI=1S/C21H20ClN3OS/c1-12(2)10-15(22)19(13(3)4)21(26)23-14-7-8-16-17(11-14)25-20(24-16)18-6-5-9-27-18/h5-11H,3H2,1-2,4H3,(H,23,26)(H,24,25)/b19-15-
InChIKeyFQQUDCSUYYPKPV-CYVLTUHYSA-N
XLogP6.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide with MolForge

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Launch Full Analysis

Related Compounds

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3-methylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
CID 60587312
N-[4-methoxy-3-[(2-thiophen-2-yl-3H-benzimidazol-5-yl)sulfamoyl]phenyl]acetamide
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3-(4-chlorophenyl)sulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)propanamide
CID 52830653
N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide
CID 3091491
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide
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4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
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2-thiophen-2-yl-6-[(2-thiophen-2-yl-3H-benzimidazol-5-yl)methyl]-1H-benzimidazole
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N-[2-(2-bromophenyl)-3H-benzimidazol-5-yl]-2-methoxyprop-2-enamide
CID 174278444
N-[2-(3,5-diacetamidophenyl)-3H-benzimidazol-5-yl]acetamide
CID 1136428
N-[2-[4-[(3-chloro-5-methylbenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]thiophene-2-carboxamide
CID 20694919

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide?
The IUPAC name of (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide (CID 174278382) is (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide.
What is the SMILES notation for (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide?
The canonical SMILES for (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide is C=C(C)/C(C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1)=C(/Cl)C=C(C)C.
What is the InChIKey of (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide?
The InChIKey is FQQUDCSUYYPKPV-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-12(2)10-15(22)19(13(3)4)21(26)23-14-7-8-16-17(11-14)25-20(24-16)18-6-5-9-27-18/h5-11H,3H2,1-2,4H3,(H,23,26)(H,24,25)/b19-15-.
What are the key properties of (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide?
(2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide has a molecular weight of 397.93 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide is sourced from PubChem (CID 174278382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).