N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H19N3OS — CID 135685200

IUPACN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H19N3OS/c1-12-15(13-6-2-4-8-17(13)21-12)10-20-22-19(23)16-11-24-18-9-5-3-7-14(16)18/h2,4,6,8,10-11,21H,3,5,7,9H2,1H3,(H,22,23)/b20-10+
InChIKeyBMNPNAHMEZZPMN-KEBDBYFISA-N
MW337.45 g/mol
LogP4.18
Rot. Bonds3

About N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135685200) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135685200
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H19N3OS/c1-12-15(13-6-2-4-8-17(13)21-12)10-20-22-19(23)16-11-24-18-9-5-3-7-14(16)18/h2,4,6,8,10-11,21H,3,5,7,9H2,1H3,(H,22,23)/b20-10+
InChIKeyBMNPNAHMEZZPMN-KEBDBYFISA-N
XLogP4.18
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5410842
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1028407
3-hydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]naphthalene-2-carboxamide
CID 135490389
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 2328373
2,4-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135421610
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 136852027
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135521422
3-hydroxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 136852030
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 136919028
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135421558

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135685200) is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BMNPNAHMEZZPMN-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N3OS/c1-12-15(13-6-2-4-8-17(13)21-12)10-20-22-19(23)16-11-24-18-9-5-3-7-14(16)18/h2,4,6,8,10-11,21H,3,5,7,9H2,1H3,(H,22,23)/b20-10+.
What are the key properties of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135685200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).