2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H17N3O3S — CID 44825078

IUPAC2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(/N=C2/C(=O)N(CO)c3ccccc32)sc2c1CCCC2
InChIInChI=1S/C18H17N3O3S/c19-16(23)14-11-6-2-4-8-13(11)25-17(14)20-15-10-5-1-3-7-12(10)21(9-22)18(15)24/h1,3,5,7,22H,2,4,6,8-9H2,(H2,19,23)/b20-15+
InChIKeyLMOKZIZZQLXOHU-HMMYKYKNSA-N
MW355.42 g/mol
LogP2.14
Rot. Bonds3

About 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 44825078) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID44825078
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(/N=C2/C(=O)N(CO)c3ccccc32)sc2c1CCCC2
InChIInChI=1S/C18H17N3O3S/c19-16(23)14-11-6-2-4-8-13(11)25-17(14)20-15-10-5-1-3-7-12(10)21(9-22)18(15)24/h1,3,5,7,22H,2,4,6,8-9H2,(H2,19,23)/b20-15+
InChIKeyLMOKZIZZQLXOHU-HMMYKYKNSA-N
XLogP2.14
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23799063
ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate
CID 126393076
N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390106
2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126390183
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126118756
2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135473450
2-[(E)-(2-hydroxy-6-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135495847
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-7-hydroxychromene-3-carboxamide
CID 135666077
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
CID 126476223
2-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171979949
ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 170650707

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 44825078) is 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(/N=C2/C(=O)N(CO)c3ccccc32)sc2c1CCCC2.
What is the InChIKey of 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LMOKZIZZQLXOHU-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H17N3O3S/c19-16(23)14-11-6-2-4-8-13(11)25-17(14)20-15-10-5-1-3-7-12(10)21(9-22)18(15)24/h1,3,5,7,22H,2,4,6,8-9H2,(H2,19,23)/b20-15+.
What are the key properties of 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44825078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).