(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H22N2O3S — CID 135848835

IUPAC(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C/c3cccc(OC)c3O)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-3-12-7-8-16-14(9-12)10-17(25-16)19(23)21-20-11-13-5-4-6-15(24-2)18(13)22/h4-6,10-12,22H,3,7-9H2,1-2H3,(H,21,23)/b20-11+/t12-/m0/s1
InChIKeyOBFAWFKONCPYOQ-DQAKUKQTSA-N
MW358.46 g/mol
LogP3.74
Rot. Bonds5

About (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135848835) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135848835
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C/c3cccc(OC)c3O)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-3-12-7-8-16-14(9-12)10-17(25-16)19(23)21-20-11-13-5-4-6-15(24-2)18(13)22/h4-6,10-12,22H,3,7-9H2,1-2H3,(H,21,23)/b20-11+/t12-/m0/s1
InChIKeyOBFAWFKONCPYOQ-DQAKUKQTSA-N
XLogP3.74
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429430
(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848803
(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430144
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
(5R)-5-ethyl-N-[(Z)-pyridin-3-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429278
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
(5R)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 29403920
(5S)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430984
(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900011
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430516

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135848835) is (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@H]1CCc2sc(C(=O)N/N=C/c3cccc(OC)c3O)cc2C1.
What is the InChIKey of (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OBFAWFKONCPYOQ-DQAKUKQTSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-12-7-8-16-14(9-12)10-17(25-16)19(23)21-20-11-13-5-4-6-15(24-2)18(13)22/h4-6,10-12,22H,3,7-9H2,1-2H3,(H,21,23)/b20-11+/t12-/m0/s1.
What are the key properties of (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135848835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).