(E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid

C18H16FNO5S — CID 1294633

IUPAC(E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C18H16FNO5S/c1-3-25-18(24)16-15(11-4-6-12(19)7-5-11)10(2)26-17(16)20-13(21)8-9-14(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)/b9-8+
InChIKeyOTKFTCXTXYFQAP-CMDGGOBGSA-N
MW377.39 g/mol
LogP3.62
Rot. Bonds6

About (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 1294633) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID1294633
Molecular FormulaC18H16FNO5S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name(E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C18H16FNO5S/c1-3-25-18(24)16-15(11-4-6-12(19)7-5-11)10(2)26-17(16)20-13(21)8-9-14(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)/b9-8+
InChIKeyOTKFTCXTXYFQAP-CMDGGOBGSA-N
XLogP3.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 1294633) is (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid is CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OTKFTCXTXYFQAP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16FNO5S/c1-3-25-18(24)16-15(11-4-6-12(19)7-5-11)10(2)26-17(16)20-13(21)8-9-14(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)/b9-8+.
What are the key properties of (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 377.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-ethoxycarbonyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1294633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).