5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid

C12H15NO3S2 — CID 59752076

IUPAC5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESCC1CCC(=O)N1CCSc1ccc(C(=O)O)s1
InChIInChI=1S/C12H15NO3S2/c1-8-2-4-10(14)13(8)6-7-17-11-5-3-9(18-11)12(15)16/h3,5,8H,2,4,6-7H2,1H3,(H,15,16)
InChIKeyMHRHPXFTEALIGA-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.55
Rot. Bonds5

About 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid

5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 59752076) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid
PubChem CID59752076
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESCC1CCC(=O)N1CCSc1ccc(C(=O)O)s1
InChIInChI=1S/C12H15NO3S2/c1-8-2-4-10(14)13(8)6-7-17-11-5-3-9(18-11)12(15)16/h3,5,8H,2,4,6-7H2,1H3,(H,15,16)
InChIKeyMHRHPXFTEALIGA-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid (CID 59752076) is 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid is CC1CCC(=O)N1CCSc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is MHRHPXFTEALIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-8-2-4-10(14)13(8)6-7-17-11-5-3-9(18-11)12(15)16/h3,5,8H,2,4,6-7H2,1H3,(H,15,16).
What are the key properties of 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59752076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).