methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate

C14H12N2O5S — CID 70070327

IUPACmethyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S/c1-15(11-7-8-22-12(11)14(18)21-2)13(17)9-3-5-10(6-4-9)16(19)20/h3-8H,1-2H3
InChIKeyWIAXFDACOWUYCV-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.72
Rot. Bonds4

About methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate

methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 70070327) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate
PubChem CID70070327
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Namemethyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S/c1-15(11-7-8-22-12(11)14(18)21-2)13(17)9-3-5-10(6-4-9)16(19)20/h3-8H,1-2H3
InChIKeyWIAXFDACOWUYCV-UHFFFAOYSA-N
XLogP2.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide
CID 60778208
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
N-methyl-4-nitro-N-pyridin-3-ylbenzamide
CID 59607131
3-[(4-nitrobenzoyl)amino]thiophene-2-carboxamide
CID 141467383
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate (CID 70070327) is methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1N(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is WIAXFDACOWUYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-15(11-7-8-22-12(11)14(18)21-2)13(17)9-3-5-10(6-4-9)16(19)20/h3-8H,1-2H3.
What are the key properties of methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 70070327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).