N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide

C20H17N3O4S — CID 24684787

IUPACN-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccccc2N(C)C(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-13-9-10-14(12-17(13)23(26)27)21-19(24)15-6-3-4-7-16(15)22(2)20(25)18-8-5-11-28-18/h3-12H,1-2H3,(H,21,24)
InChIKeyFAOWCJKUXKTSDQ-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.49
Rot. Bonds5

About N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide

N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 24684787) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID24684787
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccccc2N(C)C(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-13-9-10-14(12-17(13)23(26)27)21-19(24)15-6-3-4-7-16(15)22(2)20(25)18-8-5-11-28-18/h3-12H,1-2H3,(H,21,24)
InChIKeyFAOWCJKUXKTSDQ-UHFFFAOYSA-N
XLogP4.49
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
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 N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-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 N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 24684787) is N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)c2ccccc2N(C)C(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is FAOWCJKUXKTSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13-9-10-14(12-17(13)23(26)27)21-19(24)15-6-3-4-7-16(15)22(2)20(25)18-8-5-11-28-18/h3-12H,1-2H3,(H,21,24).
What are the key properties of N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 24684787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).