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

C14H12N2O3S — CID 831797

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-9-4-5-20-13(9)14(17)16-15-7-10-2-3-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)
InChIKeyUPAXMDOPLJIKTL-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.55
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide (PubChem CID 831797) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide
PubChem CID831797
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-9-4-5-20-13(9)14(17)16-15-7-10-2-3-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)
InChIKeyUPAXMDOPLJIKTL-UHFFFAOYSA-N
XLogP2.55
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.55
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)-3-methylthiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide (CID 831797) is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide?
The InChIKey is UPAXMDOPLJIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-4-5-20-13(9)14(17)16-15-7-10-2-3-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methylthiophene-2-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 2.55, 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)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 831797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).