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

C21H21NO4S — CID 170694703

IUPAC2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
SMILESCCSc1cc(=O)c2cc(C)cc([C@@H](C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C21H21NO4S/c1-4-27-19-11-18(23)16-10-12(2)9-15(20(16)26-19)13(3)22-17-8-6-5-7-14(17)21(24)25/h5-11,13,22H,4H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyZDHCHXJWMQYDLX-CYBMUJFWSA-N
MW383.47 g/mol
LogP5.08
Rot. Bonds6

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

2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid (PubChem CID 170694703) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
PubChem CID170694703
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
SMILESCCSc1cc(=O)c2cc(C)cc([C@@H](C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C21H21NO4S/c1-4-27-19-11-18(23)16-10-12(2)9-15(20(16)26-19)13(3)22-17-8-6-5-7-14(17)21(24)25/h5-11,13,22H,4H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyZDHCHXJWMQYDLX-CYBMUJFWSA-N
XLogP5.08
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid
CID 166146858
2-[1-(2-ethylsulfanyl-6-methyl-4-oxopyrano[2,3-c]pyridin-8-yl)ethylamino]benzoic acid
CID 169099567
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 175509402
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541
6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile
CID 169268989
6-chloro-3-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carbonitrile
CID 169270632
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid (CID 170694703) is 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid is CCSc1cc(=O)c2cc(C)cc([C@@H](C)Nc3ccccc3C(=O)O)c2o1.
What is the InChIKey of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid?
The InChIKey is ZDHCHXJWMQYDLX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-4-27-19-11-18(23)16-10-12(2)9-15(20(16)26-19)13(3)22-17-8-6-5-7-14(17)21(24)25/h5-11,13,22H,4H2,1-3H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid has a molecular weight of 383.47 g/mol, XLogP of 5.08, 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]benzoic acid is sourced from PubChem (CID 170694703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).