1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C23H25NO5S — CID 3949101

IUPAC1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2csc3ccccc23)N2CCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H25NO5S/c1-27-18-11-14(12-19(28-2)22(18)29-3)21(24-10-6-8-17(24)23(25)26)16-13-30-20-9-5-4-7-15(16)20/h4-5,7,9,11-13,17,21H,6,8,10H2,1-3H3,(H,25,26)
InChIKeyAKINFYGEUGLMHH-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.57
Rot. Bonds7

About 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3949101) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3949101
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2csc3ccccc23)N2CCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H25NO5S/c1-27-18-11-14(12-19(28-2)22(18)29-3)21(24-10-6-8-17(24)23(25)26)16-13-30-20-9-5-4-7-15(16)20/h4-5,7,9,11-13,17,21H,6,8,10H2,1-3H3,(H,25,26)
InChIKeyAKINFYGEUGLMHH-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-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4041032
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121
1-[(3-bromophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3911548
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3949101) is 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(C(c2csc3ccccc23)N2CCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AKINFYGEUGLMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-27-18-11-14(12-19(28-2)22(18)29-3)21(24-10-6-8-17(24)23(25)26)16-13-30-20-9-5-4-7-15(16)20/h4-5,7,9,11-13,17,21H,6,8,10H2,1-3H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1-benzothiophen-3-yl-(3,4,5-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-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3949101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).