5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid

C12H15NO5S — CID 898151

IUPAC5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)CCCC(=O)O
InChIInChI=1S/C12H15NO5S/c1-7-6-8(12(17)18-2)11(19-7)13-9(14)4-3-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIVMMVJLVRAFRDT-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.04
Rot. Bonds6

About 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid

5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid (PubChem CID 898151) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid
PubChem CID898151
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)CCCC(=O)O
InChIInChI=1S/C12H15NO5S/c1-7-6-8(12(17)18-2)11(19-7)13-9(14)4-3-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIVMMVJLVRAFRDT-UHFFFAOYSA-N
XLogP2.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid (CID 898151) is 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid is COC(=O)c1cc(C)sc1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is IVMMVJLVRAFRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7-6-8(12(17)18-2)11(19-7)13-9(14)4-3-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid?
5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 898151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).