4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide

C14H13N3O4S — CID 803344

IUPAC4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1C
InChIInChI=1S/C14H13N3O4S/c1-7-8(2)22-14(11(7)12(15)18)16-13(19)9-4-3-5-10(6-9)17(20)21/h3-6H,1-2H3,(H2,15,18)(H,16,19)
InChIKeyRCVHWWHHMMJPFY-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.62
Rot. Bonds4

About 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide

4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide (PubChem CID 803344) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
PubChem CID803344
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1C
InChIInChI=1S/C14H13N3O4S/c1-7-8(2)22-14(11(7)12(15)18)16-13(19)9-4-3-5-10(6-9)17(20)21/h3-6H,1-2H3,(H2,15,18)(H,16,19)
InChIKeyRCVHWWHHMMJPFY-UHFFFAOYSA-N
XLogP2.62
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide (CID 803344) is 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide is Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
The InChIKey is RCVHWWHHMMJPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-7-8(2)22-14(11(7)12(15)18)16-13(19)9-4-3-5-10(6-9)17(20)21/h3-6H,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide?
4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide has a molecular weight of 319.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 803344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).