methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate

C13H11N3O5S — CID 2211094

IUPACmethyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5S/c1-21-12(17)11-10(5-6-22-11)15-13(18)14-8-3-2-4-9(7-8)16(19)20/h2-7H,1H3,(H2,14,15,18)
InChIKeyVRGPZIXENFWGJU-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.09
Rot. Bonds4

About methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate

methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 2211094) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
PubChem CID2211094
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Namemethyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5S/c1-21-12(17)11-10(5-6-22-11)15-13(18)14-8-3-2-4-9(7-8)16(19)20/h2-7H,1H3,(H2,14,15,18)
InChIKeyVRGPZIXENFWGJU-UHFFFAOYSA-N
XLogP3.09
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
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 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-{[(4-methylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818738
Methyl 3-[(anilinocarbonothioyl)amino]thiophene-2-carboxylate
CID 6621269
Methyl 3-[(2-nitrobenzoyl)amino]-2-thiophenecarboxylate
CID 887905
Methyl 3-[(anilinocarbonyl)amino]-4-methyl-2-thiophenecarboxylate
CID 1488163
Methyl 3-({[(4-fluorophenyl)amino]carbonothioyl}amino)thiophene-2-carboxylate
CID 4158566
Methyl 3-{[(3-methylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 6466938
Methyl 3-{[(2-fluorophenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 6466954
Methyl 3-({[(3-fluorophenyl)amino]carbonyl}amino)-2-thiophenecarboxylate
CID 6471049
Methyl 3-{[(4-ethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818579
Methyl 3-({[(2,4-difluorophenyl)amino]carbonothioyl}amino)-2-thiophenecarboxylate
CID 970257
Methyl 3-({2-[(2-aminophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 1491012

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate (CID 2211094) is methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is VRGPZIXENFWGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-21-12(17)11-10(5-6-22-11)15-13(18)14-8-3-2-4-9(7-8)16(19)20/h2-7H,1H3,(H2,14,15,18).
What are the key properties of methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate?
methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 321.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-nitrophenyl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 2211094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).