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

C25H29NO4S — CID 4011018

IUPAC1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2csc3ccccc23)N2CCCCC2C(=O)O)cc1OCC
InChIInChI=1S/C25H29NO4S/c1-3-29-21-13-12-17(15-22(21)30-4-2)24(26-14-8-7-10-20(26)25(27)28)19-16-31-23-11-6-5-9-18(19)23/h5-6,9,11-13,15-16,20,24H,3-4,7-8,10,14H2,1-2H3,(H,27,28)
InChIKeyKEGJBWXXESJKMB-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.73
Rot. Bonds8

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

1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4011018) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4011018
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2csc3ccccc23)N2CCCCC2C(=O)O)cc1OCC
InChIInChI=1S/C25H29NO4S/c1-3-29-21-13-12-17(15-22(21)30-4-2)24(26-14-8-7-10-20(26)25(27)28)19-16-31-23-11-6-5-9-18(19)23/h5-6,9,11-13,15-16,20,24H,3-4,7-8,10,14H2,1-2H3,(H,27,28)
InChIKeyKEGJBWXXESJKMB-UHFFFAOYSA-N
XLogP5.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4011018) is 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(C(c2csc3ccccc23)N2CCCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KEGJBWXXESJKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-3-29-21-13-12-17(15-22(21)30-4-2)24(26-14-8-7-10-20(26)25(27)28)19-16-31-23-11-6-5-9-18(19)23/h5-6,9,11-13,15-16,20,24H,3-4,7-8,10,14H2,1-2H3,(H,27,28).
What are the key properties of 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 439.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4011018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).