1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C30H31NO4S — CID 4284023

IUPAC1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C30H31NO4S/c1-2-34-26-17-23(14-15-25(26)35-20-21-9-4-3-5-10-21)29(31-16-8-12-24(19-31)30(32)33)28-18-22-11-6-7-13-27(22)36-28/h3-7,9-11,13-15,17-18,24,29H,2,8,12,16,19-20H2,1H3,(H,32,33)
InChIKeyXTRJZWJFHWIXBL-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.76
Rot. Bonds9

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

1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4284023) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4284023
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C30H31NO4S/c1-2-34-26-17-23(14-15-25(26)35-20-21-9-4-3-5-10-21)29(31-16-8-12-24(19-31)30(32)33)28-18-22-11-6-7-13-27(22)36-28/h3-7,9-11,13-15,17-18,24,29H,2,8,12,16,19-20H2,1H3,(H,32,33)
InChIKeyXTRJZWJFHWIXBL-UHFFFAOYSA-N
XLogP6.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3905662
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4284023) is 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1cc(C(c2cc3ccccc3s2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XTRJZWJFHWIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-2-34-26-17-23(14-15-25(26)35-20-21-9-4-3-5-10-21)29(31-16-8-12-24(19-31)30(32)33)28-18-22-11-6-7-13-27(22)36-28/h3-7,9-11,13-15,17-18,24,29H,2,8,12,16,19-20H2,1H3,(H,32,33).
What are the key properties of 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 501.65 g/mol, XLogP of 6.76, 9 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-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4284023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).