1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid

C20H20N2O2S — CID 3999154

IUPAC1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccc3ccccc3n2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C20H20N2O2S/c1-13-8-11-18(25-13)19(22-12-4-7-17(22)20(23)24)16-10-9-14-5-2-3-6-15(14)21-16/h2-3,5-6,8-11,17,19H,4,7,12H2,1H3,(H,23,24)
InChIKeyZYRXVKQVYBXYGT-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.24
Rot. Bonds4

About 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3999154) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3999154
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccc3ccccc3n2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C20H20N2O2S/c1-13-8-11-18(25-13)19(22-12-4-7-17(22)20(23)24)16-10-9-14-5-2-3-6-15(14)21-16/h2-3,5-6,8-11,17,19H,4,7,12H2,1H3,(H,23,24)
InChIKeyZYRXVKQVYBXYGT-UHFFFAOYSA-N
XLogP4.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methyl-2-pyridinyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5227467
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 3972842
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
2-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 5201718
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[(5-chlorothiophen-2-yl)-pyridin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3521832
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid (CID 3999154) is 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(c2ccc3ccccc3n2)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZYRXVKQVYBXYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-8-11-18(25-13)19(22-12-4-7-17(22)20(23)24)16-10-9-14-5-2-3-6-15(14)21-16/h2-3,5-6,8-11,17,19H,4,7,12H2,1H3,(H,23,24).
What are the key properties of 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3999154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).