N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H16N2O3S — CID 6010985

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCO2)c1csc2c1CCCC2
InChIInChI=1S/C17H16N2O3S/c20-17(13-9-23-16-4-2-1-3-12(13)16)19-18-8-11-5-6-14-15(7-11)22-10-21-14/h5-9H,1-4,10H2,(H,19,20)/b18-8-
InChIKeyGYESMFLVQWBHQY-LSCVHKIXSA-N
MW328.39 g/mol
LogP3.12
Rot. Bonds3

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6010985) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6010985
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCO2)c1csc2c1CCCC2
InChIInChI=1S/C17H16N2O3S/c20-17(13-9-23-16-4-2-1-3-12(13)16)19-18-8-11-5-6-14-15(7-11)22-10-21-14/h5-9H,1-4,10H2,(H,19,20)/b18-8-
InChIKeyGYESMFLVQWBHQY-LSCVHKIXSA-N
XLogP3.12
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.12
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)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135521422
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
CID 842303
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 38869713
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromo-2-hydroxybenzamide
CID 6062036
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4046505
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6010985) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(N/N=C\c1ccc2c(c1)OCO2)c1csc2c1CCCC2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GYESMFLVQWBHQY-LSCVHKIXSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-17(13-9-23-16-4-2-1-3-12(13)16)19-18-8-11-5-6-14-15(7-11)22-10-21-14/h5-9H,1-4,10H2,(H,19,20)/b18-8-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6010985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).