1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid

C20H20N2O2S — CID 4316503

IUPAC1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C(c1cnc2ccccc2c1)N1CCCC1C(=O)O
InChIInChI=1S/C20H20N2O2S/c1-13-8-10-25-19(13)18(22-9-4-7-17(22)20(23)24)15-11-14-5-2-3-6-16(14)21-12-15/h2-3,5-6,8,10-12,17-18H,4,7,9H2,1H3,(H,23,24)
InChIKeyDSYQHSQALJGZOW-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.24
Rot. Bonds4

About 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4316503) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4316503
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C(c1cnc2ccccc2c1)N1CCCC1C(=O)O
InChIInChI=1S/C20H20N2O2S/c1-13-8-10-25-19(13)18(22-9-4-7-17(22)20(23)24)15-11-14-5-2-3-6-16(14)21-12-15/h2-3,5-6,8,10-12,17-18H,4,7,9H2,1H3,(H,23,24)
InChIKeyDSYQHSQALJGZOW-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

Analyze 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-methyl-2-pyridinyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3926082
1-[(2-methoxyphenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3908293
1-[naphthalen-1-yl(quinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3945509
1-[(3-fluorophenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3886985
1-[pyridin-2-yl(quinolin-3-yl)methyl]piperidine-2-carboxylic acid
CID 3968160
1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3309289
1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3923945
1-[(4-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3946231
1-[(5-ethyl-2-pyridinyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 5125163
1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3907555
1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 5004191
1-[(2-methylphenyl)-quinolin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5031418

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4316503) is 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid is Cc1ccsc1C(c1cnc2ccccc2c1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DSYQHSQALJGZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-8-10-25-19(13)18(22-9-4-7-17(22)20(23)24)15-11-14-5-2-3-6-16(14)21-12-15/h2-3,5-6,8,10-12,17-18H,4,7,9H2,1H3,(H,23,24).
What are the key properties of 1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-methylthiophen-2-yl)-quinolin-3-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-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4316503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).