(5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H22N2O3S — CID 7429998

IUPAC(5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C(/C)c3ccc4c(c3)OCO4)cc2C1
InChIInChI=1S/C20H22N2O3S/c1-3-13-4-7-18-15(8-13)10-19(26-18)20(23)22-21-12(2)14-5-6-16-17(9-14)25-11-24-16/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,22,23)/b21-12-/t13-/m0/s1
InChIKeyLJYJLCOUNZUTRQ-KUARTLJMSA-N
MW370.47 g/mol
LogP4.15
Rot. Bonds4

About (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7429998) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7429998
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)N/N=C(/C)c3ccc4c(c3)OCO4)cc2C1
InChIInChI=1S/C20H22N2O3S/c1-3-13-4-7-18-15(8-13)10-19(26-18)20(23)22-21-12(2)14-5-6-16-17(9-14)25-11-24-16/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,22,23)/b21-12-/t13-/m0/s1
InChIKeyLJYJLCOUNZUTRQ-KUARTLJMSA-N
XLogP4.15
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
(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
(5S)-5-ethyl-N-[(Z)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429271
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
(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
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42912716

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7429998) is (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@H]1CCc2sc(C(=O)N/N=C(/C)c3ccc4c(c3)OCO4)cc2C1.
What is the InChIKey of (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is LJYJLCOUNZUTRQ-KUARTLJMSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-13-4-7-18-15(8-13)10-19(26-18)20(23)22-21-12(2)14-5-6-16-17(9-14)25-11-24-16/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,22,23)/b21-12-/t13-/m0/s1.
What are the key properties of (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7429998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).