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

C19H19N3OS — CID 135606701

IUPAC2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C19H19N3OS/c1-11-6-7-14-16(8-11)24-19(17(14)18(20)23)22-10-12-9-21-15-5-3-2-4-13(12)15/h2-5,9-11,21H,6-8H2,1H3,(H2,20,23)/b22-10+
InChIKeyWZDUHCNQWWOGPY-LSHDLFTRSA-N
MW337.45 g/mol
LogP4.20
Rot. Bonds3

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

2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135606701) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135606701
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C19H19N3OS/c1-11-6-7-14-16(8-11)24-19(17(14)18(20)23)22-10-12-9-21-15-5-3-2-4-13(12)15/h2-5,9-11,21H,6-8H2,1H3,(H2,20,23)/b22-10+
InChIKeyWZDUHCNQWWOGPY-LSHDLFTRSA-N
XLogP4.20
TPSA71.24 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 ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135671749
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027243
ethyl (6S)-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135688425
ethyl (6R)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015584
2-[(4-fluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23857563
(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7280492
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
ethyl (6S)-2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136772629
(6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27525870
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135606701) is 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1.
What is the InChIKey of 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WZDUHCNQWWOGPY-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-11-6-7-14-16(8-11)24-19(17(14)18(20)23)22-10-12-9-21-15-5-3-2-4-13(12)15/h2-5,9-11,21H,6-8H2,1H3,(H2,20,23)/b22-10+.
What are the key properties of 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135606701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).