ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C22H25N3O4S — CID 55542457

IUPACethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCn1nc(C)cc1C
InChIInChI=1S/C22H25N3O4S/c1-5-29-22(27)20-18(16-6-8-17(28-4)9-7-16)13-30-21(20)23-19(26)10-11-25-15(3)12-14(2)24-25/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyJMLIARAJYFSCES-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.44
Rot. Bonds8

About ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 55542457) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID55542457
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCn1nc(C)cc1C
InChIInChI=1S/C22H25N3O4S/c1-5-29-22(27)20-18(16-6-8-17(28-4)9-7-16)13-30-21(20)23-19(26)10-11-25-15(3)12-14(2)24-25/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyJMLIARAJYFSCES-UHFFFAOYSA-N
XLogP4.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55542519
ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55329061
ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 7863303
ethyl 4-(4-methoxyphenyl)-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 24556857
ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19187588
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 1251184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 55542457) is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCn1nc(C)cc1C.
What is the InChIKey of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is JMLIARAJYFSCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-5-29-22(27)20-18(16-6-8-17(28-4)9-7-16)13-30-21(20)23-19(26)10-11-25-15(3)12-14(2)24-25/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,26).
What are the key properties of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 55542457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).