4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid

C20H17NO4S — CID 1171981

IUPAC4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc2cc3c(cc2nc1SCc1ccc(C(=O)O)cc1)OCCO3
InChIInChI=1S/C20H17NO4S/c1-12-8-15-9-17-18(25-7-6-24-17)10-16(15)21-19(12)26-11-13-2-4-14(5-3-13)20(22)23/h2-5,8-10H,6-7,11H2,1H3,(H,22,23)
InChIKeyHOTYDOYILCZZNP-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.30
Rot. Bonds4

About 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid

4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid (PubChem CID 1171981) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid
PubChem CID1171981
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc2cc3c(cc2nc1SCc1ccc(C(=O)O)cc1)OCCO3
InChIInChI=1S/C20H17NO4S/c1-12-8-15-9-17-18(25-7-6-24-17)10-16(15)21-19(12)26-11-13-2-4-14(5-3-13)20(22)23/h2-5,8-10H,6-7,11H2,1H3,(H,22,23)
InChIKeyHOTYDOYILCZZNP-UHFFFAOYSA-N
XLogP4.30
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]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-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
CID 673703
4-(6,7-Dimethoxy-quinolin-3-yl)-benzoic acid
CID 10244811
7-(thiophen-2-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 3162461
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
CID 682378
2-(3,4-Dimethoxy-phenyl)-6-ethoxy-quinoline-4-carboxylic acid
CID 651645
(8-Methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-ylsulfanyl)-acetic acid methyl ester
CID 655508
4,5-Dimethoxy-2-[2-(3-methyl-quinolin-2-ylsulfanyl)-acetylamino]-benzoic acid
CID 1153239
7-(3-Methoxy-benzylsulfanyl)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
CID 1171995
2-[[2-[(3,7-Dimethyl-2-quinolinyl)thio]-1-oxoethyl]amino]-4,5-dimethoxybenzoic acid
CID 1176122
4,5-Dimethoxy-2-[[1-oxo-2-[(3,5,8-trimethyl-2-quinolinyl)thio]ethyl]amino]benzoic acid
CID 1176185
4,5-Dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 1176219
Sdccgsbi-0660409.P001
CID 1190196

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid (CID 1171981) is 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid is Cc1cc2cc3c(cc2nc1SCc1ccc(C(=O)O)cc1)OCCO3.
What is the InChIKey of 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid?
The InChIKey is HOTYDOYILCZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-12-8-15-9-17-18(25-7-6-24-17)10-16(15)21-19(12)26-11-13-2-4-14(5-3-13)20(22)23/h2-5,8-10H,6-7,11H2,1H3,(H,22,23).
What are the key properties of 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid?
4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid has a molecular weight of 367.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1171981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).