ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate

C23H25N3O4S — CID 55530687

IUPACethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H25N3O4S/c1-2-30-23(29)21-17(15-8-9-15)14-31-22(21)24-19(27)10-11-20(28)26-13-12-18(25-26)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,24,27)
InChIKeyYXPDIWAPZKWJPI-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.16
Rot. Bonds8

About ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate (PubChem CID 55530687) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate
PubChem CID55530687
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H25N3O4S/c1-2-30-23(29)21-17(15-8-9-15)14-31-22(21)24-19(27)10-11-20(28)26-13-12-18(25-26)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,24,27)
InChIKeyYXPDIWAPZKWJPI-UHFFFAOYSA-N
XLogP4.16
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 4-cyclopropyl-2-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 55445963
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554193
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8900758
ethyl 4-cyclopropyl-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55849862
ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate
CID 18274324
ethyl 4-cyclopropyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8725047
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate (CID 55530687) is ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate?
The InChIKey is YXPDIWAPZKWJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-30-23(29)21-17(15-8-9-15)14-31-22(21)24-19(27)10-11-20(28)26-13-12-18(25-26)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,24,27).
What are the key properties of ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55530687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).