2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid

C20H20N2O4S — CID 169099567

IUPAC2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid
SMILESCCSc1cc(=O)c2cc(C)nc(C(C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C20H20N2O4S/c1-4-27-17-10-16(23)14-9-11(2)21-18(19(14)26-17)12(3)22-15-8-6-5-7-13(15)20(24)25/h5-10,12,22H,4H2,1-3H3,(H,24,25)
InChIKeyHIGHEOXOWKIVRI-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.48
Rot. Bonds6

About 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid

2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid (PubChem CID 169099567) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid
PubChem CID169099567
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid
SMILESCCSc1cc(=O)c2cc(C)nc(C(C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C20H20N2O4S/c1-4-27-17-10-16(23)14-9-11(2)21-18(19(14)26-17)12(3)22-15-8-6-5-7-13(15)20(24)25/h5-10,12,22H,4H2,1-3H3,(H,24,25)
InChIKeyHIGHEOXOWKIVRI-UHFFFAOYSA-N
XLogP4.48
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
CID 170694703
2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid
CID 166146858
2-[1-(6-methyl-2-morpholin-4-yl-4-oxo-1H-1,7-naphthyridin-8-yl)ethylamino]benzoic acid
CID 171520548
2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 156876381
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 175509402
6-chloro-3-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carbonitrile
CID 169270632
6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile
CID 169268989
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid (CID 169099567) is 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid is CCSc1cc(=O)c2cc(C)nc(C(C)Nc3ccccc3C(=O)O)c2o1.
What is the InChIKey of 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid?
The InChIKey is HIGHEOXOWKIVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-27-17-10-16(23)14-9-11(2)21-18(19(14)26-17)12(3)22-15-8-6-5-7-13(15)20(24)25/h5-10,12,22H,4H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid?
2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid has a molecular weight of 384.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid is sourced from PubChem (CID 169099567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).