2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H19N3O2S — CID 135473450

IUPAC2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C1Nc2ccccc2/C1=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2
InChIInChI=1S/C23H19N3O2S/c27-21(24-14-8-2-1-3-9-14)19-16-11-5-7-13-18(16)29-23(19)26-20-15-10-4-6-12-17(15)25-22(20)28/h1-4,6,8-10,12H,5,7,11,13H2,(H,24,27)(H,25,26,28)
InChIKeyUFJWXIZZDMDRGX-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.95
Rot. Bonds3

About 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135473450) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135473450
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C1Nc2ccccc2/C1=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2
InChIInChI=1S/C23H19N3O2S/c27-21(24-14-8-2-1-3-9-14)19-16-11-5-7-13-18(16)29-23(19)26-20-15-10-4-6-12-17(15)25-22(20)28/h1-4,6,8-10,12H,5,7,11,13H2,(H,24,27)(H,25,26,28)
InChIKeyUFJWXIZZDMDRGX-UHFFFAOYSA-N
XLogP4.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137065218
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126118756
N-cyclohexyl-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137065303
N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390106
1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-phenylurea
CID 135995901
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051402
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051448
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126125708
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137162369
N-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017772

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135473450) is 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C1Nc2ccccc2/C1=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2.
What is the InChIKey of 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UFJWXIZZDMDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-21(24-14-8-2-1-3-9-14)19-16-11-5-7-13-18(16)29-23(19)26-20-15-10-4-6-12-17(15)25-22(20)28/h1-4,6,8-10,12H,5,7,11,13H2,(H,24,27)(H,25,26,28).
What are the key properties of 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135473450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).