1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid

C14H19NO6S2 — CID 70765210

IUPAC1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1
InChIInChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJSBRSVFBYQCORS-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.10
Rot. Bonds6

About 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid

1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid (PubChem CID 70765210) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
PubChem CID70765210
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Name1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1
InChIInChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJSBRSVFBYQCORS-UHFFFAOYSA-N
XLogP2.10
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid (CID 70765210) is 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1.
What is the InChIKey of 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The InChIKey is JSBRSVFBYQCORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70765210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).