ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate

C21H21ClN4O5S — CID 2237252

IUPACethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C21H21ClN4O5S/c1-3-31-21(28)17-15(14-8-5-4-6-9-14)12-32-20(17)23-16(27)10-7-11-25-13(2)18(22)19(24-25)26(29)30/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,23,27)
InChIKeyAHGZYCHENIASMV-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.08
Rot. Bonds9

About ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 2237252) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID2237252
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Nameethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C21H21ClN4O5S/c1-3-31-21(28)17-15(14-8-5-4-6-9-14)12-32-20(17)23-16(27)10-7-11-25-13(2)18(22)19(24-25)26(29)30/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,23,27)
InChIKeyAHGZYCHENIASMV-UHFFFAOYSA-N
XLogP5.08
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2982364
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16961526
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 84563543
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate (CID 2237252) is ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is AHGZYCHENIASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-3-31-21(28)17-15(14-8-5-4-6-9-14)12-32-20(17)23-16(27)10-7-11-25-13(2)18(22)19(24-25)26(29)30/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 476.94 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2237252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).