2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid

C28H26N2O3S — CID 171520575

IUPAC2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2sc(N3Cc4ccccc4C3)c(C)c(=O)c2c1
InChIInChI=1S/C28H26N2O3S/c1-16-12-22(18(3)29-24-11-7-6-10-21(24)28(32)33)26-23(13-16)25(31)17(2)27(34-26)30-14-19-8-4-5-9-20(19)15-30/h4-13,18,29H,14-15H2,1-3H3,(H,32,33)
InChIKeyFMCOZIQEEZGLSY-UHFFFAOYSA-N
MW470.59 g/mol
LogP6.27
Rot. Bonds5

About 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid (PubChem CID 171520575) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid
PubChem CID171520575
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2sc(N3Cc4ccccc4C3)c(C)c(=O)c2c1
InChIInChI=1S/C28H26N2O3S/c1-16-12-22(18(3)29-24-11-7-6-10-21(24)28(32)33)26-23(13-16)25(31)17(2)27(34-26)30-14-19-8-4-5-9-20(19)15-30/h4-13,18,29H,14-15H2,1-3H3,(H,32,33)
InChIKeyFMCOZIQEEZGLSY-UHFFFAOYSA-N
XLogP6.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic 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-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174026
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174031
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971083
2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589518
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 167541942

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid (CID 171520575) is 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2sc(N3Cc4ccccc4C3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is FMCOZIQEEZGLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-16-12-22(18(3)29-24-11-7-6-10-21(24)28(32)33)26-23(13-16)25(31)17(2)27(34-26)30-14-19-8-4-5-9-20(19)15-30/h4-13,18,29H,14-15H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 470.59 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 171520575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).