(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

C13H17NO3S — CID 94917459

IUPAC(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CC[C@H](C(=O)O)C2)sc1C
InChIInChI=1S/C13H17NO3S/c1-3-9-6-11(18-8(9)2)12(15)14-5-4-10(7-14)13(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyULLJKUYUAPJFFZ-JTQLQIEISA-N
MW267.35 g/mol
LogP2.17
Rot. Bonds3

About (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 94917459) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID94917459
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CC[C@H](C(=O)O)C2)sc1C
InChIInChI=1S/C13H17NO3S/c1-3-9-6-11(18-8(9)2)12(15)14-5-4-10(7-14)13(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyULLJKUYUAPJFFZ-JTQLQIEISA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 60634850
(4-ethyl-5-methylthiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 78785729
methyl 1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919176
2-[1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidin-3-yl]acetic acid
CID 62689218
(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 34324943
6-methyl-1-(5-methyl-4-propylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122083821
2-[1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 61009393
(4-ethyl-5-methylthiophen-2-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95758886
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 120806775
1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 43355865
(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
CID 106671858
(4-ethyl-5-propylthiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 86877318

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 94917459) is (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is CCc1cc(C(=O)N2CC[C@H](C(=O)O)C2)sc1C.
What is the InChIKey of (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ULLJKUYUAPJFFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-9-6-11(18-8(9)2)12(15)14-5-4-10(7-14)13(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94917459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).