ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate

C21H29N3O3S — CID 55413864

IUPACethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C21H29N3O3S/c1-6-27-21(26)19-17(15-7-8-15)11-28-20(19)22-18(25)9-16-13(4)23-24(14(16)5)10-12(2)3/h11-12,15H,6-10H2,1-5H3,(H,22,25)
InChIKeyBXBIUJLPFGSOCG-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.45
Rot. Bonds8

About ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 55413864) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID55413864
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C21H29N3O3S/c1-6-27-21(26)19-17(15-7-8-15)11-28-20(19)22-18(25)9-16-13(4)23-24(14(16)5)10-12(2)3/h11-12,15H,6-10H2,1-5H3,(H,22,25)
InChIKeyBXBIUJLPFGSOCG-UHFFFAOYSA-N
XLogP4.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 4-cyclopropyl-2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 27987939
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 8987983
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate (CID 55413864) is ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1c(C)nn(CC(C)C)c1C.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is BXBIUJLPFGSOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-6-27-21(26)19-17(15-7-8-15)11-28-20(19)22-18(25)9-16-13(4)23-24(14(16)5)10-12(2)3/h11-12,15H,6-10H2,1-5H3,(H,22,25).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 4.45, 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-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55413864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).