N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide

C13H10N2O3S — CID 773959

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C13H10N2O3S/c16-13(12-2-1-5-19-12)15-14-7-9-3-4-10-11(6-9)18-8-17-10/h1-7H,8H2,(H,15,16)
InChIKeyZUPWGVRDMIWQIZ-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.24
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide (PubChem CID 773959) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide
PubChem CID773959
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C13H10N2O3S/c16-13(12-2-1-5-19-12)15-14-7-9-3-4-10-11(6-9)18-8-17-10/h1-7H,8H2,(H,15,16)
InChIKeyZUPWGVRDMIWQIZ-UHFFFAOYSA-N
XLogP2.24
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide (CID 773959) is N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide is O=C(NN=Cc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide?
The InChIKey is ZUPWGVRDMIWQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-13(12-2-1-5-19-12)15-14-7-9-3-4-10-11(6-9)18-8-17-10/h1-7H,8H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)thiophene-2-carboxamide has a molecular weight of 274.30 g/mol, XLogP of 2.24, 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)thiophene-2-carboxamide is sourced from PubChem (CID 773959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).