N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide

C17H12N2O3S — CID 842303

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1csc2ccccc12
InChIInChI=1S/C17H12N2O3S/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/h1-9H,10H2,(H,19,20)
InChIKeyVSBCCXSSMIMJBO-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.39
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide (PubChem CID 842303) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
PubChem CID842303
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1csc2ccccc12
InChIInChI=1S/C17H12N2O3S/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/h1-9H,10H2,(H,19,20)
InChIKeyVSBCCXSSMIMJBO-UHFFFAOYSA-N
XLogP3.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.39
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-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6010985
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide
CID 10593164
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 6245447
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
CID 24610243
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromo-2-hydroxybenzamide
CID 6062036
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide (CID 842303) is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide is O=C(NN=Cc1ccc2c(c1)OCO2)c1csc2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide?
The InChIKey is VSBCCXSSMIMJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/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/h1-9H,10H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 842303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).