(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H24N2OS — CID 7430144

IUPAC(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(C)cc3C)cc2C1
InChIInChI=1S/C20H24N2OS/c1-4-15-6-8-18-17(10-15)11-19(24-18)20(23)22-21-12-16-7-5-13(2)9-14(16)3/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3,(H,22,23)/b21-12-/t15-/m0/s1
InChIKeyYFFGMLMQQLANRF-RANIVTSPSA-N
MW340.49 g/mol
LogP4.64
Rot. Bonds4

About (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7430144) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7430144
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(C)cc3C)cc2C1
InChIInChI=1S/C20H24N2OS/c1-4-15-6-8-18-17(10-15)11-19(24-18)20(23)22-21-12-16-7-5-13(2)9-14(16)3/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3,(H,22,23)/b21-12-/t15-/m0/s1
InChIKeyYFFGMLMQQLANRF-RANIVTSPSA-N
XLogP4.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
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'}

Analyze (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5S)-5-ethyl-N-[(Z)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429271
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848835
(5R)-5-ethyl-N-[(Z)-pyridin-3-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429278
(5R)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 29403920
(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429430
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363626
(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900434
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848803
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7430144) is (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(C)cc3C)cc2C1.
What is the InChIKey of (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YFFGMLMQQLANRF-RANIVTSPSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-4-15-6-8-18-17(10-15)11-19(24-18)20(23)22-21-12-16-7-5-13(2)9-14(16)3/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3,(H,22,23)/b21-12-/t15-/m0/s1.
What are the key properties of (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7430144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).