methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate

C20H16N2O5S — CID 1020943

IUPACmethyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H16N2O5S/c1-12-14(9-6-10-16(12)22(25)26)18(23)21-19-15(20(24)27-2)11-17(28-19)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,21,23)
InChIKeyQHYNTXIAMMOOOX-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.67
Rot. Bonds5

About methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate

methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 1020943) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID1020943
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Namemethyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H16N2O5S/c1-12-14(9-6-10-16(12)22(25)26)18(23)21-19-15(20(24)27-2)11-17(28-19)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,21,23)
InChIKeyQHYNTXIAMMOOOX-UHFFFAOYSA-N
XLogP4.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.67
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 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 31769618
ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3277702
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1187070
ethyl 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 84560163
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate (CID 1020943) is methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is QHYNTXIAMMOOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-12-14(9-6-10-16(12)22(25)26)18(23)21-19-15(20(24)27-2)11-17(28-19)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,21,23).
What are the key properties of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1020943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).