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

C22H24N4O5S — CID 2982364

IUPACethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C22H24N4O5S/c1-4-31-22(28)19-17(16-9-6-5-7-10-16)13-32-21(19)23-18(27)11-8-12-25-15(3)20(26(29)30)14(2)24-25/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,23,27)
InChIKeyLMRTWXCNPANASX-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.73
Rot. Bonds9

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

ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 2982364) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID2982364
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C22H24N4O5S/c1-4-31-22(28)19-17(16-9-6-5-7-10-16)13-32-21(19)23-18(27)11-8-12-25-15(3)20(26(29)30)14(2)24-25/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,23,27)
InChIKeyLMRTWXCNPANASX-UHFFFAOYSA-N
XLogP4.73
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.73
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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2237252
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-naphthalen-1-ylbutanamide
CID 46506016
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
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 4988281
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate (CID 2982364) is ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is LMRTWXCNPANASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-31-22(28)19-17(16-9-6-5-7-10-16)13-32-21(19)23-18(27)11-8-12-25-15(3)20(26(29)30)14(2)24-25/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,23,27).
What are the key properties of ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2982364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).