2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C18H15N3OS — CID 137065290

IUPAC2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc2c(c1)C(=Nc1sc3c(c1C#N)CCCC3)C(=O)N2
InChIInChI=1S/C18H15N3OS/c1-10-6-7-14-12(8-10)16(17(22)20-14)21-18-13(9-19)11-4-2-3-5-15(11)23-18/h6-8H,2-5H2,1H3,(H,20,21,22)
InChIKeyYZDXFRWAADDKSW-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.88
Rot. Bonds1

About 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 137065290) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID137065290
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc2c(c1)C(=Nc1sc3c(c1C#N)CCCC3)C(=O)N2
InChIInChI=1S/C18H15N3OS/c1-10-6-7-14-12(8-10)16(17(22)20-14)21-18-13(9-19)11-4-2-3-5-15(11)23-18/h6-8H,2-5H2,1H3,(H,20,21,22)
InChIKeyYZDXFRWAADDKSW-UHFFFAOYSA-N
XLogP3.88
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137065303
(6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 137149779
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5410183
2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 20998170
2-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1095590
2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126390183
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1050886
2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135473450
2-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3116292
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796079
3-(2,6-diethylphenyl)imino-5-methyl-1H-indol-2-one
CID 135559376

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 137065290) is 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1ccc2c(c1)C(=Nc1sc3c(c1C#N)CCCC3)C(=O)N2.
What is the InChIKey of 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is YZDXFRWAADDKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-10-6-7-14-12(8-10)16(17(22)20-14)21-18-13(9-19)11-4-2-3-5-15(11)23-18/h6-8H,2-5H2,1H3,(H,20,21,22).
What are the key properties of 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 321.41 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 137065290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).