2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid

C23H24N2O5S — CID 1440415

IUPAC2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-5-14-9-15-7-6-13(2)8-17(15)25-22(14)31-12-21(26)24-18-11-20(30-4)19(29-3)10-16(18)23(27)28/h6-11H,5,12H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyOOKPTWZUUYIFFQ-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.55
Rot. Bonds8

About 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid

2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 1440415) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID1440415
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C23H24N2O5S/c1-5-14-9-15-7-6-13(2)8-17(15)25-22(14)31-12-21(26)24-18-11-20(30-4)19(29-3)10-16(18)23(27)28/h6-11H,5,12H2,1-4H3,(H,24,26)(H,27,28)
InChIKeyOOKPTWZUUYIFFQ-UHFFFAOYSA-N
XLogP4.55
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (CID 1440415) is 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is OOKPTWZUUYIFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-5-14-9-15-7-6-13(2)8-17(15)25-22(14)31-12-21(26)24-18-11-20(30-4)19(29-3)10-16(18)23(27)28/h6-11H,5,12H2,1-4H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 1440415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).