4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid

C12H15NO3S2 — CID 79149760

IUPAC4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid
SMILESCC(Sc1csc(C(=O)O)c1)C(=O)N1CCCC1
InChIInChI=1S/C12H15NO3S2/c1-8(11(14)13-4-2-3-5-13)18-9-6-10(12(15)16)17-7-9/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyPHGUTFGVPOORKG-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.55
Rot. Bonds4

About 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid

4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid (PubChem CID 79149760) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid
PubChem CID79149760
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid
SMILESCC(Sc1csc(C(=O)O)c1)C(=O)N1CCCC1
InChIInChI=1S/C12H15NO3S2/c1-8(11(14)13-4-2-3-5-13)18-9-6-10(12(15)16)17-7-9/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyPHGUTFGVPOORKG-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149156
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
CID 64929530
2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 64661117
2-(4-amino-3-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79147877
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid (CID 79149760) is 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid is CC(Sc1csc(C(=O)O)c1)C(=O)N1CCCC1.
What is the InChIKey of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid?
The InChIKey is PHGUTFGVPOORKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-8(11(14)13-4-2-3-5-13)18-9-6-10(12(15)16)17-7-9/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid?
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79149760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).