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

C13H10N2O5S — CID 887905

IUPACmethyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5S/c1-20-13(17)11-9(6-7-21-11)14-12(16)8-4-2-3-5-10(8)15(18)19/h2-7H,1H3,(H,14,16)
InChIKeyMXKRFHRFSXTIBJ-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.70
Rot. Bonds4

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

methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 887905) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate
PubChem CID887905
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Namemethyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5S/c1-20-13(17)11-9(6-7-21-11)14-12(16)8-4-2-3-5-10(8)15(18)19/h2-7H,1H3,(H,14,16)
InChIKeyMXKRFHRFSXTIBJ-UHFFFAOYSA-N
XLogP2.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

Ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
CID 2393510
Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Methyl 3-[(4-isopropylbenzoyl)amino]-2-thiophenecarboxylate
CID 896134
Methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate
CID 2808363
Methyl 3-(2-phenylacetamido)thiophene-2-carboxylate
CID 4079571
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
3-[[(3-Acetylanilino)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 970042
Methyl 3-{[(3-nitrophenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 2211094
Methyl 2-methyl-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 2808343
Methyl 3-{[(4-methylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818738
5-Carbamoyl-4-methyl-2-[[(3-nitrophenyl)-oxomethyl]amino]-3-thiophenecarboxylic acid methyl ester
CID 1757274
Methyl 3-(benzoylamino)-2-thiophenecarboxylate
CID 738341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate (CID 887905) is methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is MXKRFHRFSXTIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c1-20-13(17)11-9(6-7-21-11)14-12(16)8-4-2-3-5-10(8)15(18)19/h2-7H,1H3,(H,14,16).
What are the key properties of methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 887905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).