1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C23H25NO4S — CID 5210557

IUPAC1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cc3ccccc3s2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H25NO4S/c1-27-18-11-10-16(13-19(18)28-2)22(24-12-6-5-8-17(24)23(25)26)21-14-15-7-3-4-9-20(15)29-21/h3-4,7,9-11,13-14,17,22H,5-6,8,12H2,1-2H3,(H,25,26)
InChIKeyKDNNUEOWIZCVPD-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.95
Rot. Bonds6

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

1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5210557) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5210557
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cc3ccccc3s2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H25NO4S/c1-27-18-11-10-16(13-19(18)28-2)22(24-12-6-5-8-17(24)23(25)26)21-14-15-7-3-4-9-20(15)29-21/h3-4,7,9-11,13-14,17,22H,5-6,8,12H2,1-2H3,(H,25,26)
InChIKeyKDNNUEOWIZCVPD-UHFFFAOYSA-N
XLogP4.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4986839
1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5133728
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3665423
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3488501
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5210557) is 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2cc3ccccc3s2)N2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KDNNUEOWIZCVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-27-18-11-10-16(13-19(18)28-2)22(24-12-6-5-8-17(24)23(25)26)21-14-15-7-3-4-9-20(15)29-21/h3-4,7,9-11,13-14,17,22H,5-6,8,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5210557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).