2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid

C18H21N3O6S2 — CID 93055549

IUPAC2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)O)C1
InChIInChI=1S/C18H21N3O6S2/c1-2-27-18(24)12-5-3-7-21(11-12)16-14(17(22)23)9-13(10-19-16)20-29(25,26)15-6-4-8-28-15/h4,6,8-10,12,20H,2-3,5,7,11H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyQORCGYYGILPHRB-LBPRGKRZSA-N
MW439.52 g/mol
LogP2.42
Rot. Bonds7

About 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid

2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid (PubChem CID 93055549) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
PubChem CID93055549
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)O)C1
InChIInChI=1S/C18H21N3O6S2/c1-2-27-18(24)12-5-3-7-21(11-12)16-14(17(22)23)9-13(10-19-16)20-29(25,26)15-6-4-8-28-15/h4,6,8-10,12,20H,2-3,5,7,11H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyQORCGYYGILPHRB-LBPRGKRZSA-N
XLogP2.42
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866678
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 93055536
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 93055555
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
CID 95075662
5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024663
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887909
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
5-[(2,4-dimethylphenyl)sulfonylamino]-6-(3-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056762

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid (CID 93055549) is 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid is CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The InChIKey is QORCGYYGILPHRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-2-27-18(24)12-5-3-7-21(11-12)16-14(17(22)23)9-13(10-19-16)20-29(25,26)15-6-4-8-28-15/h4,6,8-10,12,20H,2-3,5,7,11H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 93055549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).