1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid

C23H20N2O2S — CID 5169014

IUPAC1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccnc2ccccc12)c1csc2ccccc12
InChIInChI=1S/C23H20N2O2S/c26-23(27)20-9-5-13-25(20)22(18-14-28-21-10-4-2-7-16(18)21)17-11-12-24-19-8-3-1-6-15(17)19/h1-4,6-8,10-12,14,20,22H,5,9,13H2,(H,26,27)
InChIKeyUTLALJPZAQHRTA-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.09
Rot. Bonds4

About 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid

1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5169014) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5169014
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccnc2ccccc12)c1csc2ccccc12
InChIInChI=1S/C23H20N2O2S/c26-23(27)20-9-5-13-25(20)22(18-14-28-21-10-4-2-7-16(18)21)17-11-12-24-19-8-3-1-6-15(17)19/h1-4,6-8,10-12,14,20,22H,5,9,13H2,(H,26,27)
InChIKeyUTLALJPZAQHRTA-UHFFFAOYSA-N
XLogP5.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[phenyl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3323580
1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3360200
1-[(4-phenylphenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3966351
1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4041032
1-[pyridin-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3936447
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3528715
1-[1-benzothiophen-3-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4236940
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid
CID 4002320
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-(dipyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 3571659

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid (CID 5169014) is 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccnc2ccccc12)c1csc2ccccc12.
What is the InChIKey of 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UTLALJPZAQHRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c26-23(27)20-9-5-13-25(20)22(18-14-28-21-10-4-2-7-16(18)21)17-11-12-24-19-8-3-1-6-15(17)19/h1-4,6-8,10-12,14,20,22H,5,9,13H2,(H,26,27).
What are the key properties of 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5169014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).