N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide

C14H12N2O3S — CID 45109154

IUPACN-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C/c2cccc3c2OCO3)s1
InChIInChI=1S/C14H12N2O3S/c1-9-5-6-12(20-9)14(17)16-15-7-10-3-2-4-11-13(10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)/b15-7+
InChIKeyKTIAJLDJHMXUAG-VIZOYTHASA-N
MW288.33 g/mol
LogP2.55
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide

N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide (PubChem CID 45109154) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide
PubChem CID45109154
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C/c2cccc3c2OCO3)s1
InChIInChI=1S/C14H12N2O3S/c1-9-5-6-12(20-9)14(17)16-15-7-10-3-2-4-11-13(10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)/b15-7+
InChIKeyKTIAJLDJHMXUAG-VIZOYTHASA-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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Related Compounds

N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide
CID 45109198
ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
CID 45109131
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-methylthiophene-2-carboxamide
CID 5412074
N-[(3-fluorophenyl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 841340
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
5-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 155881796
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 4504151
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 9148154
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6068355
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-fluorothiophene-2-carboxamide
CID 155881783
N-(6-amino-1,3-benzodioxol-5-yl)-5-methylthiophene-2-carboxamide
CID 43548279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide (CID 45109154) is N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)N/N=C/c2cccc3c2OCO3)s1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide?
The InChIKey is KTIAJLDJHMXUAG-VIZOYTHASA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-5-6-12(20-9)14(17)16-15-7-10-3-2-4-11-13(10)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)/b15-7+.
What are the key properties of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide?
N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-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-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 45109154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).