5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid

C11H15NO4S — CID 12797977

IUPAC5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid
SMILESCOC(=O)c1csc(CCCCC(=O)O)c1N
InChIInChI=1S/C11H15NO4S/c1-16-11(15)7-6-17-8(10(7)12)4-2-3-5-9(13)14/h6H,2-5,12H2,1H3,(H,13,14)
InChIKeyGWGXOCDRFNNELZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.91
Rot. Bonds6

About 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid

5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid (PubChem CID 12797977) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid
PubChem CID12797977
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid
SMILESCOC(=O)c1csc(CCCCC(=O)O)c1N
InChIInChI=1S/C11H15NO4S/c1-16-11(15)7-6-17-8(10(7)12)4-2-3-5-9(13)14/h6H,2-5,12H2,1H3,(H,13,14)
InChIKeyGWGXOCDRFNNELZ-UHFFFAOYSA-N
XLogP1.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid?
The IUPAC name of 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid (CID 12797977) is 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid.
What is the SMILES notation for 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid?
The canonical SMILES for 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid is COC(=O)c1csc(CCCCC(=O)O)c1N.
What is the InChIKey of 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid?
The InChIKey is GWGXOCDRFNNELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-16-11(15)7-6-17-8(10(7)12)4-2-3-5-9(13)14/h6H,2-5,12H2,1H3,(H,13,14).
What are the key properties of 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid?
5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methoxycarbonylthiophen-2-yl)pentanoic acid is sourced from PubChem (CID 12797977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).