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

C15H19NO5S — CID 4073193

IUPAC4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C15H19NO5S/c1-21-15(20)13-9-5-3-2-4-6-10(9)22-14(13)16-11(17)7-8-12(18)19/h2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyCQVAHRUPLXGPQQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.61
Rot. Bonds5

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

4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 4073193) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID4073193
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C15H19NO5S/c1-21-15(20)13-9-5-3-2-4-6-10(9)22-14(13)16-11(17)7-8-12(18)19/h2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyCQVAHRUPLXGPQQ-UHFFFAOYSA-N
XLogP2.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.61
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-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid (CID 4073193) is 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid is COC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2.
What is the InChIKey of 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is CQVAHRUPLXGPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-21-15(20)13-9-5-3-2-4-6-10(9)22-14(13)16-11(17)7-8-12(18)19/h2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid?
4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 325.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 4073193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).