4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid

C16H21NO5S — CID 2862686

IUPAC4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C16H21NO5S/c1-2-22-16(21)14-10-6-4-3-5-7-11(10)23-15(14)17-12(18)8-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKPHSUFUEWZLFOG-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.00
Rot. Bonds6

About 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid

4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 2862686) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID2862686
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C16H21NO5S/c1-2-22-16(21)14-10-6-4-3-5-7-11(10)23-15(14)17-12(18)8-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKPHSUFUEWZLFOG-UHFFFAOYSA-N
XLogP3.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid (CID 2862686) is 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is KPHSUFUEWZLFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-2-22-16(21)14-10-6-4-3-5-7-11(10)23-15(14)17-12(18)8-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 339.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 2862686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).