3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide

C24H19Cl2N3O2S2 — CID 28740425

IUPAC3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2c(Cl)c(C(=O)N/N=C(/C)c3ccc(NC(=O)c4ccc(Cl)s4)cc3)sc2c1
InChIInChI=1S/C24H19Cl2N3O2S2/c1-3-14-4-9-17-19(12-14)33-22(21(17)26)24(31)29-28-13(2)15-5-7-16(8-6-15)27-23(30)18-10-11-20(25)32-18/h4-12H,3H2,1-2H3,(H,27,30)(H,29,31)/b28-13-
InChIKeyVRCIQIXWGPDVAH-QDTIIGTASA-N
MW516.48 g/mol
LogP7.24
Rot. Bonds6

About 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide (PubChem CID 28740425) has the molecular formula C24H19Cl2N3O2S2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide
PubChem CID28740425
Molecular FormulaC24H19Cl2N3O2S2
Molecular Weight516.48 g/mol
Exact Mass515.03
IUPAC Name3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2c(Cl)c(C(=O)N/N=C(/C)c3ccc(NC(=O)c4ccc(Cl)s4)cc3)sc2c1
InChIInChI=1S/C24H19Cl2N3O2S2/c1-3-14-4-9-17-19(12-14)33-22(21(17)26)24(31)29-28-13(2)15-5-7-16(8-6-15)27-23(30)18-10-11-20(25)32-18/h4-12H,3H2,1-2H3,(H,27,30)(H,29,31)/b28-13-
InChIKeyVRCIQIXWGPDVAH-QDTIIGTASA-N
XLogP7.24
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4643104
5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 6106697
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4161371
5-methyl-N-[4-[C-methyl-N-[(5-methylthiophene-2-carbonyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3448356
5-methyl-N-[1-[4-(propanoylamino)phenyl]ethylideneamino]thiophene-2-carboxamide
CID 841194
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide (CID 28740425) is 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide is CCc1ccc2c(Cl)c(C(=O)N/N=C(/C)c3ccc(NC(=O)c4ccc(Cl)s4)cc3)sc2c1.
What is the InChIKey of 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide?
The InChIKey is VRCIQIXWGPDVAH-QDTIIGTASA-N. The full InChI is InChI=1S/C24H19Cl2N3O2S2/c1-3-14-4-9-17-19(12-14)33-22(21(17)26)24(31)29-28-13(2)15-5-7-16(8-6-15)27-23(30)18-10-11-20(25)32-18/h4-12H,3H2,1-2H3,(H,27,30)(H,29,31)/b28-13-.
What are the key properties of 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 28740425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).