N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

C19H16ClN3O2S — CID 40604717

IUPACN-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-11(13-7-9-14(10-8-13)21-12(2)24)22-23-19(25)18-17(20)15-5-3-4-6-16(15)26-18/h3-10H,1-2H3,(H,21,24)(H,23,25)/b22-11+
InChIKeyBWWMVGMRUUYNDK-SSDVNMTOSA-N
MW385.88 g/mol
LogP4.67
Rot. Bonds4

About N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 40604717) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID40604717
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC NameN-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-11(13-7-9-14(10-8-13)21-12(2)24)22-23-19(25)18-17(20)15-5-3-4-6-16(15)26-18/h3-10H,1-2H3,(H,21,24)(H,23,25)/b22-11+
InChIKeyBWWMVGMRUUYNDK-SSDVNMTOSA-N
XLogP4.67
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032132
3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 19715642
3-chloro-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 136774411
3-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 135588909
3-chloro-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032250
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 6019561
3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (CID 40604717) is N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is BWWMVGMRUUYNDK-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-11(13-7-9-14(10-8-13)21-12(2)24)22-23-19(25)18-17(20)15-5-3-4-6-16(15)26-18/h3-10H,1-2H3,(H,21,24)(H,23,25)/b22-11+.
What are the key properties of N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 385.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40604717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).