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

C22H17ClN4O8S — CID 17064290

IUPACethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H17ClN4O8S/c1-3-35-22(30)17-11(2)18(20(29)24-13-5-4-6-14(10-13)26(31)32)36-21(17)25-19(28)12-7-8-15(23)16(9-12)27(33)34/h4-10H,3H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyASLXZCNANPKIBI-UHFFFAOYSA-N
MW532.92 g/mol
LogP5.21
Rot. Bonds8

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

ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate (PubChem CID 17064290) has the molecular formula C22H17ClN4O8S and a molecular weight of 532.92 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
PubChem CID17064290
Molecular FormulaC22H17ClN4O8S
Molecular Weight532.92 g/mol
Exact Mass532.05
IUPAC Nameethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C22H17ClN4O8S/c1-3-35-22(30)17-11(2)18(20(29)24-13-5-4-6-14(10-13)26(31)32)36-21(17)25-19(28)12-7-8-15(23)16(9-12)27(33)34/h4-10H,3H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyASLXZCNANPKIBI-UHFFFAOYSA-N
XLogP5.21
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.92
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-chloro-3-nitrobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065107
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2167844
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
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
propan-2-yl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453
ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate (CID 17064290) is ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate?
The InChIKey is ASLXZCNANPKIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O8S/c1-3-35-22(30)17-11(2)18(20(29)24-13-5-4-6-14(10-13)26(31)32)36-21(17)25-19(28)12-7-8-15(23)16(9-12)27(33)34/h4-10H,3H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate?
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate has a molecular weight of 532.92 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 17064290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).