N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide

C21H17ClN2OS — CID 118706233

IUPACN-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide
SMILESCc1ccc(/C=C/C(=N\NC(=O)c2cccs2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2OS/c1-15-4-6-16(7-5-15)8-13-19(17-9-11-18(22)12-10-17)23-24-21(25)20-3-2-14-26-20/h2-14H,1H3,(H,24,25)/b13-8+,23-19+
InChIKeyZDMISNIHKZAHFI-RQLCIQNHSA-N
MW380.90 g/mol
LogP5.56
Rot. Bonds5

About N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide

N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide (PubChem CID 118706233) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide
PubChem CID118706233
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC NameN-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide
SMILESCc1ccc(/C=C/C(=N\NC(=O)c2cccs2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2OS/c1-15-4-6-16(7-5-15)8-13-19(17-9-11-18(22)12-10-17)23-24-21(25)20-3-2-14-26-20/h2-14H,1H3,(H,24,25)/b13-8+,23-19+
InChIKeyZDMISNIHKZAHFI-RQLCIQNHSA-N
XLogP5.56
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(4-methylphenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 917715
N-(4-phenylbut-3-en-2-ylideneamino)thiophene-2-carboxamide
CID 711620
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 6149852
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520708
N-[3-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]thiophene-2-carboxamide
CID 1315625
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
(NE)-N-[(E)-1,3-bis(4-chlorophenyl)prop-2-enylidene]hydroxylamine
CID 70693742
N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 3091818
2-chloro-N-[(Z)-[(Z)-1,3-diphenylprop-2-enylidene]amino]benzamide
CID 93028108
[(Z)-[(E)-1-(4-methylphenyl)-3-phenylprop-2-enylidene]amino]thiourea
CID 54576742
3-(thiophene-2-carbonylamino)propyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558628
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide (CID 118706233) is N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide is Cc1ccc(/C=C/C(=N\NC(=O)c2cccs2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
The InChIKey is ZDMISNIHKZAHFI-RQLCIQNHSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-15-4-6-16(7-5-15)8-13-19(17-9-11-18(22)12-10-17)23-24-21(25)20-3-2-14-26-20/h2-14H,1H3,(H,24,25)/b13-8+,23-19+.
What are the key properties of N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide has a molecular weight of 380.90 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 118706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).