N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H18N2O2S — CID 135591094

IUPACN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc2c(s1)CCCC2)c1ccccc1O
InChIInChI=1S/C17H18N2O2S/c1-11(13-7-3-4-8-14(13)20)18-19-17(21)16-10-12-6-2-5-9-15(12)22-16/h3-4,7-8,10,20H,2,5-6,9H2,1H3,(H,19,21)/b18-11+
InChIKeyHUVMPAFWCKKWRQ-WOJGMQOQSA-N
MW314.41 g/mol
LogP3.49
Rot. Bonds3

About N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135591094) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135591094
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc2c(s1)CCCC2)c1ccccc1O
InChIInChI=1S/C17H18N2O2S/c1-11(13-7-3-4-8-14(13)20)18-19-17(21)16-10-12-6-2-5-9-15(12)22-16/h3-4,7-8,10,20H,2,5-6,9H2,1H3,(H,19,21)/b18-11+
InChIKeyHUVMPAFWCKKWRQ-WOJGMQOQSA-N
XLogP3.49
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(furan-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3910447
N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462335
N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 135749613
N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3981641
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43185522
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
1-N,3-N-bis[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzene-1,3-dicarboxamide
CID 135656933
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462712
N-[1-(2-hydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 761702
(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848965
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135591094) is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C/C(=N\NC(=O)c1cc2c(s1)CCCC2)c1ccccc1O.
What is the InChIKey of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HUVMPAFWCKKWRQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11(13-7-3-4-8-14(13)20)18-19-17(21)16-10-12-6-2-5-9-15(12)22-16/h3-4,7-8,10,20H,2,5-6,9H2,1H3,(H,19,21)/b18-11+.
What are the key properties of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135591094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).