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

C23H25NO5S — CID 4041032

IUPAC1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2csc3ccccc23)N2CCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C23H25NO5S/c1-27-18-11-10-15(21(28-2)22(18)29-3)20(24-12-6-8-17(24)23(25)26)16-13-30-19-9-5-4-7-14(16)19/h4-5,7,9-11,13,17,20H,6,8,12H2,1-3H3,(H,25,26)
InChIKeyVRGCCVQZOMAFHL-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.57
Rot. Bonds7

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

1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4041032) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4041032
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2csc3ccccc23)N2CCCC2C(=O)O)c(OC)c1OC
InChIInChI=1S/C23H25NO5S/c1-27-18-11-10-15(21(28-2)22(18)29-3)20(24-12-6-8-17(24)23(25)26)16-13-30-19-9-5-4-7-14(16)19/h4-5,7,9-11,13,17,20H,6,8,12H2,1-3H3,(H,25,26)
InChIKeyVRGCCVQZOMAFHL-UHFFFAOYSA-N
XLogP4.57
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[1-benzothiophen-3-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5169014
1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3970544
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[1-benzothiophen-3-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4236940
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[1-(2,3,4-trimethoxyphenyl)pentyl]pyrrolidine-2-carboxylic acid
CID 3970545
1-[(5-methyl-2-pyridinyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3966294
1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4036700
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4041032) is 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2csc3ccccc23)N2CCCC2C(=O)O)c(OC)c1OC.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VRGCCVQZOMAFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-27-18-11-10-15(21(28-2)22(18)29-3)20(24-12-6-8-17(24)23(25)26)16-13-30-19-9-5-4-7-14(16)19/h4-5,7,9-11,13,17,20H,6,8,12H2,1-3H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 427.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4041032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).