1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

C21H21NO2S — CID 3488501

IUPAC1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(c1cc2ccccc2s1)N1CCCC1C(=O)O
InChIInChI=1S/C21H21NO2S/c1-14-7-2-4-9-16(14)20(22-12-6-10-17(22)21(23)24)19-13-15-8-3-5-11-18(15)25-19/h2-5,7-9,11,13,17,20H,6,10,12H2,1H3,(H,23,24)
InChIKeyLNEMKQRZMSERLZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.85
Rot. Bonds4

About 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3488501) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3488501
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(c1cc2ccccc2s1)N1CCCC1C(=O)O
InChIInChI=1S/C21H21NO2S/c1-14-7-2-4-9-16(14)20(22-12-6-10-17(22)21(23)24)19-13-15-8-3-5-11-18(15)25-19/h2-5,7-9,11,13,17,20H,6,10,12H2,1H3,(H,23,24)
InChIKeyLNEMKQRZMSERLZ-UHFFFAOYSA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4986839
1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3947494
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3876106
1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[(5-fluoro-2-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032489
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3568468
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3488501) is 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1C(c1cc2ccccc2s1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LNEMKQRZMSERLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-14-7-2-4-9-16(14)20(22-12-6-10-17(22)21(23)24)19-13-15-8-3-5-11-18(15)25-19/h2-5,7-9,11,13,17,20H,6,10,12H2,1H3,(H,23,24).
What are the key properties of 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3488501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).