(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H24N2OS — CID 7429876

IUPAC(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C3/CCCc4ccccc43)cc2C1
InChIInChI=1S/C21H24N2OS/c1-2-14-10-11-19-16(12-14)13-20(25-19)21(24)23-22-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,13-14H,2,5,7,9-12H2,1H3,(H,23,24)/b22-18-/t14-/m0/s1
InChIKeyVEDQODZMTSMUOW-RJHYDAJSSA-N
MW352.50 g/mol
LogP4.73
Rot. Bonds3

About (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7429876) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7429876
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C3/CCCc4ccccc43)cc2C1
InChIInChI=1S/C21H24N2OS/c1-2-14-10-11-19-16(12-14)13-20(25-19)21(24)23-22-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,13-14H,2,5,7,9-12H2,1H3,(H,23,24)/b22-18-/t14-/m0/s1
InChIKeyVEDQODZMTSMUOW-RJHYDAJSSA-N
XLogP4.73
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.73
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'}

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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-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 129431639
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430144
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
(5R)-5-ethyl-N-[(Z)-pyridin-3-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429278
(5R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429430
(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7928343
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
5-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115593720
5-ethyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42905744

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7429876) is (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@H]1CCc2sc(C(=O)N/N=C3/CCCc4ccccc43)cc2C1.
What is the InChIKey of (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VEDQODZMTSMUOW-RJHYDAJSSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-2-14-10-11-19-16(12-14)13-20(25-19)21(24)23-22-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,13-14H,2,5,7,9-12H2,1H3,(H,23,24)/b22-18-/t14-/m0/s1.
What are the key properties of (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7429876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).