2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid

C12H14ClNO3S — CID 103400059

IUPAC2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCc1csc(C(=O)N2CCCC2CC(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO3S/c1-7-6-18-11(10(7)13)12(17)14-4-2-3-8(14)5-9(15)16/h6,8H,2-5H2,1H3,(H,15,16)
InChIKeyXJJOBIZIGIYMEV-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.79
Rot. Bonds3

About 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 103400059) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID103400059
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCc1csc(C(=O)N2CCCC2CC(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO3S/c1-7-6-18-11(10(7)13)12(17)14-4-2-3-8(14)5-9(15)16/h6,8H,2-5H2,1H3,(H,15,16)
InChIKeyXJJOBIZIGIYMEV-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103406238
2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899521
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677
2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79981389
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372064
2-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899329
2-[1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114020976
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403503

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid (CID 103400059) is 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid is Cc1csc(C(=O)N2CCCC2CC(=O)O)c1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XJJOBIZIGIYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-7-6-18-11(10(7)13)12(17)14-4-2-3-8(14)5-9(15)16/h6,8H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 287.77 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 103400059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).