(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H24N2O2S — CID 7988280

IUPAC(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C/C(C)=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1
InChIInChI=1S/C20H24N2O2S/c1-13-4-9-18-16(10-13)12-19(25-18)20(23)22-21-14(2)11-15-5-7-17(24-3)8-6-15/h5-8,12-13H,4,9-11H2,1-3H3,(H,22,23)/b21-14-/t13-/m0/s1
InChIKeyNRIVXILKPLPZLP-UEMQISARSA-N
MW356.49 g/mol
LogP4.23
Rot. Bonds5

About (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7988280) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7988280
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C/C(C)=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1
InChIInChI=1S/C20H24N2O2S/c1-13-4-9-18-16(10-13)12-19(25-18)20(23)22-21-14(2)11-15-5-7-17(24-3)8-6-15/h5-8,12-13H,4,9-11H2,1-3H3,(H,22,23)/b21-14-/t13-/m0/s1
InChIKeyNRIVXILKPLPZLP-UEMQISARSA-N
XLogP4.23
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556263
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42912716
(5R)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430819
N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43050504
(5R)-N-(cyclohexylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430671
[2-(4-methoxyphenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4833438
3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 3923844
4-methoxy-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 9359348

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7988280) is (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccc(C/C(C)=N\NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1.
What is the InChIKey of (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NRIVXILKPLPZLP-UEMQISARSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-13-4-9-18-16(10-13)12-19(25-18)20(23)22-21-14(2)11-15-5-7-17(24-3)8-6-15/h5-8,12-13H,4,9-11H2,1-3H3,(H,22,23)/b21-14-/t13-/m0/s1.
What are the key properties of (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7988280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).