2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid

C21H20FNO4S — CID 166146858

IUPAC2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid
SMILESCCSc1cc(=O)c2cc(C)cc([C@@H](C)Nc3cccc(F)c3C(=O)O)c2o1
InChIInChI=1S/C21H20FNO4S/c1-4-28-18-10-17(24)14-9-11(2)8-13(20(14)27-18)12(3)23-16-7-5-6-15(22)19(16)21(25)26/h5-10,12,23H,4H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyWTJBKIXYHMIFPF-GFCCVEGCSA-N
MW401.46 g/mol
LogP5.22
Rot. Bonds6

About 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid

2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid (PubChem CID 166146858) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid
PubChem CID166146858
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid
SMILESCCSc1cc(=O)c2cc(C)cc([C@@H](C)Nc3cccc(F)c3C(=O)O)c2o1
InChIInChI=1S/C21H20FNO4S/c1-4-28-18-10-17(24)14-9-11(2)8-13(20(14)27-18)12(3)23-16-7-5-6-15(22)19(16)21(25)26/h5-10,12,23H,4H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyWTJBKIXYHMIFPF-GFCCVEGCSA-N
XLogP5.22
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic 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-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
CID 170694703
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-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol
CID 166146750
2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid
CID 166146992
2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid
CID 169099567
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid
CID 156876455
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 175509402
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid (CID 166146858) is 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid is CCSc1cc(=O)c2cc(C)cc([C@@H](C)Nc3cccc(F)c3C(=O)O)c2o1.
What is the InChIKey of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid?
The InChIKey is WTJBKIXYHMIFPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-4-28-18-10-17(24)14-9-11(2)8-13(20(14)27-18)12(3)23-16-7-5-6-15(22)19(16)21(25)26/h5-10,12,23H,4H2,1-3H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid?
2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid has a molecular weight of 401.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid is sourced from PubChem (CID 166146858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).