methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

C23H21N3O7S — CID 17379303

IUPACmethyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H21N3O7S/c1-12-5-6-14(11-17(12)26(30)31)20(27)25-22-18(23(29)33-4)13(2)19(34-22)21(28)24-15-7-9-16(32-3)10-8-15/h5-11H,1-4H3,(H,24,28)(H,25,27)
InChIKeyHXQIOOHPYHYEKD-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.57
Rot. Bonds7

About methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 17379303) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID17379303
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Namemethyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H21N3O7S/c1-12-5-6-14(11-17(12)26(30)31)20(27)25-22-18(23(29)33-4)13(2)19(34-22)21(28)24-15-7-9-16(32-3)10-8-15/h5-11H,1-4H3,(H,24,28)(H,25,27)
InChIKeyHXQIOOHPYHYEKD-UHFFFAOYSA-N
XLogP4.57
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-(dimethylcarbamoyl)-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 5044176
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129160
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065107
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1131566
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129124
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1125057
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 17379303) is methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)Nc2ccc(OC)cc2)c1C.
What is the InChIKey of methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is HXQIOOHPYHYEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-12-5-6-14(11-17(12)26(30)31)20(27)25-22-18(23(29)33-4)13(2)19(34-22)21(28)24-15-7-9-16(32-3)10-8-15/h5-11H,1-4H3,(H,24,28)(H,25,27).
What are the key properties of methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17379303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).