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

C22H18ClN3O6S — CID 17063090

IUPACethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H18ClN3O6S/c1-3-32-22(29)17-12(2)18(20(28)24-15-9-7-14(23)8-10-15)33-21(17)25-19(27)13-5-4-6-16(11-13)26(30)31/h4-11H,3H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyFFMWSTWMARKRDR-UHFFFAOYSA-N
MW487.92 g/mol
LogP5.30
Rot. Bonds7

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

ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 17063090) has the molecular formula C22H18ClN3O6S and a molecular weight of 487.92 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID17063090
Molecular FormulaC22H18ClN3O6S
Molecular Weight487.92 g/mol
Exact Mass487.06
IUPAC Nameethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H18ClN3O6S/c1-3-32-22(29)17-12(2)18(20(28)24-15-9-7-14(23)8-10-15)33-21(17)25-19(27)13-5-4-6-16(11-13)26(30)31/h4-11H,3H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyFFMWSTWMARKRDR-UHFFFAOYSA-N
XLogP5.30
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.92
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
CID 22301158
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065107
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 17063090) is ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is FFMWSTWMARKRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6S/c1-3-32-22(29)17-12(2)18(20(28)24-15-9-7-14(23)8-10-15)33-21(17)25-19(27)13-5-4-6-16(11-13)26(30)31/h4-11H,3H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 487.92 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17063090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).