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

C16H19N3OS — CID 135558451

IUPAC5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1ccc[nH]1
InChIInChI=1S/C16H19N3OS/c1-10-5-6-14-12(8-10)9-15(21-14)16(20)19-18-11(2)13-4-3-7-17-13/h3-4,7,9-10,17H,5-6,8H2,1-2H3,(H,19,20)/b18-11+
InChIKeyXQJCBSQYXUTYSZ-WOJGMQOQSA-N
MW301.41 g/mol
LogP3.36
Rot. Bonds3

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

5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135558451) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135558451
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1ccc[nH]1
InChIInChI=1S/C16H19N3OS/c1-10-5-6-14-12(8-10)9-15(21-14)16(20)19-18-11(2)13-4-3-7-17-13/h3-4,7,9-10,17H,5-6,8H2,1-2H3,(H,19,20)/b18-11+
InChIKeyXQJCBSQYXUTYSZ-WOJGMQOQSA-N
XLogP3.36
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135558451) is 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1ccc[nH]1.
What is the InChIKey of 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XQJCBSQYXUTYSZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10-5-6-14-12(8-10)9-15(21-14)16(20)19-18-11(2)13-4-3-7-17-13/h3-4,7,9-10,17H,5-6,8H2,1-2H3,(H,19,20)/b18-11+.
What are the key properties of 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135558451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).