N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H20N4OS — CID 5455002

IUPACN-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H20N4OS/c1-14(15-6-8-16(9-7-15)24-11-10-21-13-24)22-23-20(25)18-12-26-19-5-3-2-4-17(18)19/h6-13H,2-5H2,1H3,(H,23,25)/b22-14-
InChIKeyFIRPVSKREPKGEA-HMAPJEAMSA-N
MW364.47 g/mol
LogP3.97
Rot. Bonds4

About N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5455002) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5455002
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC NameN-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H20N4OS/c1-14(15-6-8-16(9-7-15)24-11-10-21-13-24)22-23-20(25)18-12-26-19-5-3-2-4-17(18)19/h6-13H,2-5H2,1H3,(H,23,25)/b22-14-
InChIKeyFIRPVSKREPKGEA-HMAPJEAMSA-N
XLogP3.97
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5455002) is N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FIRPVSKREPKGEA-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-14(15-6-8-16(9-7-15)24-11-10-21-13-24)22-23-20(25)18-12-26-19-5-3-2-4-17(18)19/h6-13H,2-5H2,1H3,(H,23,25)/b22-14-.
What are the key properties of N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5455002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).