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

C20H16N2O5S — CID 4190885

IUPACmethyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5S/c1-12-8-9-14(10-16(12)22(25)26)18(23)21-19-17(20(24)27-2)15(11-28-19)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,23)
InChIKeyYULCZUXZEOIFBB-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.67
Rot. Bonds5

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

methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 4190885) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID4190885
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Namemethyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5S/c1-12-8-9-14(10-16(12)22(25)26)18(23)21-19-17(20(24)27-2)15(11-28-19)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,23)
InChIKeyYULCZUXZEOIFBB-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': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3382929
methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 23990041
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 2-[(3,4-dichlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241844
2-[(4-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
CID 3357190
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 5044176
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate (CID 4190885) is methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is YULCZUXZEOIFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-12-8-9-14(10-16(12)22(25)26)18(23)21-19-17(20(24)27-2)15(11-28-19)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,23).
What are the key properties of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-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-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4190885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).