(5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H22N2OS — CID 129431639

IUPAC(5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)NN=C3C[C@H]4C=CC[C@@H]34)cc2C1
InChIInChI=1S/C18H22N2OS/c1-2-11-6-7-16-13(8-11)10-17(22-16)18(21)20-19-15-9-12-4-3-5-14(12)15/h3-4,10-12,14H,2,5-9H2,1H3,(H,20,21)/t11-,12-,14-/m1/s1
InChIKeySNZHWWZLMIUGKD-YRGRVCCFSA-N
MW314.45 g/mol
LogP3.94
Rot. Bonds3

About (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 129431639) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID129431639
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)NN=C3C[C@H]4C=CC[C@@H]34)cc2C1
InChIInChI=1S/C18H22N2OS/c1-2-11-6-7-16-13(8-11)10-17(22-16)18(21)20-19-15-9-12-4-3-5-14(12)15/h3-4,10-12,14H,2,5-9H2,1H3,(H,20,21)/t11-,12-,14-/m1/s1
InChIKeySNZHWWZLMIUGKD-YRGRVCCFSA-N
XLogP3.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-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

N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
(5S)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429876
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430144
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
(5S)-5-ethyl-N-[(Z)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429271
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (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) is (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2sc(C(=O)NN=C3C[C@H]4C=CC[C@@H]34)cc2C1.
What is the InChIKey of (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SNZHWWZLMIUGKD-YRGRVCCFSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-11-6-7-16-13(8-11)10-17(22-16)18(21)20-19-15-9-12-4-3-5-14(12)15/h3-4,10-12,14H,2,5-9H2,1H3,(H,20,21)/t11-,12-,14-/m1/s1.
What are the key properties of (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 314.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 129431639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).