(E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid

C22H25NO5S — CID 6149396

IUPAC(E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H25NO5S/c1-5-28-22(27)20-19(16-8-6-15(7-9-16)12-13(2)3)14(4)29-21(20)23-17(24)10-11-18(25)26/h6-11,13H,5,12H2,1-4H3,(H,23,24)(H,25,26)/b11-10+
InChIKeyKMDCATFIOSAYIU-ZHACJKMWSA-N
MW415.51 g/mol
LogP4.68
Rot. Bonds8

About (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 6149396) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID6149396
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H25NO5S/c1-5-28-22(27)20-19(16-8-6-15(7-9-16)12-13(2)3)14(4)29-21(20)23-17(24)10-11-18(25)26/h6-11,13H,5,12H2,1-4H3,(H,23,24)(H,25,26)/b11-10+
InChIKeyKMDCATFIOSAYIU-ZHACJKMWSA-N
XLogP4.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 84560416
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6151268
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
4-[(3-ethoxycarbonyl-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)amino]-4-oxobut-2-enoic acid
CID 2936208

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 6149396) is (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid is CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1.
What is the InChIKey of (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is KMDCATFIOSAYIU-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-5-28-22(27)20-19(16-8-6-15(7-9-16)12-13(2)3)14(4)29-21(20)23-17(24)10-11-18(25)26/h6-11,13H,5,12H2,1-4H3,(H,23,24)(H,25,26)/b11-10+.
What are the key properties of (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 415.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-ethoxycarbonyl-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6149396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).