2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid

C12H15NO3S2 — CID 79364296

IUPAC2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CSc1cccs1
InChIInChI=1S/C12H15NO3S2/c1-8-9(12(15)16)4-5-13(8)10(14)7-18-11-3-2-6-17-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,15,16)
InChIKeyDCAAMKFVVBKNLL-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.16
Rot. Bonds4

About 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 79364296) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID79364296
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CSc1cccs1
InChIInChI=1S/C12H15NO3S2/c1-8-9(12(15)16)4-5-13(8)10(14)7-18-11-3-2-6-17-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,15,16)
InChIKeyDCAAMKFVVBKNLL-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-thiophen-2-ylsulfanylacetyl)piperidin-4-yl]acetic acid
CID 78980678
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
1-(4-hydroxypiperidin-1-yl)-2-thiophen-2-ylsulfanylethanone
CID 43427796
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364426
2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681177
1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371894
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 112627208
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid
CID 21268829
1-[2-(4-hydroxyphenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364441
2-methyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 79372062

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid (CID 79364296) is 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)CSc1cccs1.
What is the InChIKey of 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DCAAMKFVVBKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-8-9(12(15)16)4-5-13(8)10(14)7-18-11-3-2-6-17-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).