N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide

C13H10N2O3S — CID 6908726

IUPACN-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N2O3S/c16-13(15-14-6-9-3-4-19-7-9)10-1-2-11-12(5-10)18-8-17-11/h1-7H,8H2,(H,15,16)/b14-6+
InChIKeyLEAYGBWDTRMGPE-MKMNVTDBSA-N
MW274.30 g/mol
LogP2.24
Rot. Bonds3

About N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6908726) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6908726
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC NameN-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N2O3S/c16-13(15-14-6-9-3-4-19-7-9)10-1-2-11-12(5-10)18-8-17-11/h1-7H,8H2,(H,15,16)/b14-6+
InChIKeyLEAYGBWDTRMGPE-MKMNVTDBSA-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-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6908726) is N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1ccsc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LEAYGBWDTRMGPE-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-13(15-14-6-9-3-4-19-7-9)10-1-2-11-12(5-10)18-8-17-11/h1-7H,8H2,(H,15,16)/b14-6+.
What are the key properties of N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-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-[(E)-thiophen-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6908726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).