2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C22H27N3O6S — CID 5101939

IUPAC2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C22H27N3O6S/c1-3-30-18-13-17(25-8-10-29-11-9-25)19(31-4-2)12-16(18)24-20(26)14-32-21-15(22(27)28)6-5-7-23-21/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyRFQYSGPPNAPNBA-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.14
Rot. Bonds10

About 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 5101939) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID5101939
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C22H27N3O6S/c1-3-30-18-13-17(25-8-10-29-11-9-25)19(31-4-2)12-16(18)24-20(26)14-32-21-15(22(27)28)6-5-7-23-21/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyRFQYSGPPNAPNBA-UHFFFAOYSA-N
XLogP3.14
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-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

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 44586100
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
CID 44586130
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 44586149
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
CID 44586185
2-[(2,5-Dimethoxy-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid
CID 652069
2-[(2,5-dimethoxyphenyl)amino]-4H-pyrido[3,2-e][1,3]thiazin-4-one
CID 973898
N-(3-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093844
6-({2-[(5-Chloro-2-Methoxyphenyl)amino]-2-Oxoethyl}sulfanyl)pyridine-3-Carboxylic Acid
CID 23605664
2-({[(3,4-Dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
CID 757776
N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]pyridine-3-carboxamide
CID 1172886
2-((1-(2-Ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2972938
Propan-2-YL 2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylate
CID 4296367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 5101939) is 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is RFQYSGPPNAPNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-3-30-18-13-17(25-8-10-29-11-9-25)19(31-4-2)12-16(18)24-20(26)14-32-21-15(22(27)28)6-5-7-23-21/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 5101939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).