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

C22H22N2O5S — CID 1176122

IUPAC2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-12-5-6-14-8-13(2)21(24-16(14)7-12)30-11-20(25)23-17-10-19(29-4)18(28-3)9-15(17)22(26)27/h5-10H,11H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyKWCXKTAJOYKFNP-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.30
Rot. Bonds7

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

2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 1176122) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID1176122
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-12-5-6-14-8-13(2)21(24-16(14)7-12)30-11-20(25)23-17-10-19(29-4)18(28-3)9-15(17)22(26)27/h5-10H,11H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyKWCXKTAJOYKFNP-UHFFFAOYSA-N
XLogP4.30
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid (CID 1176122) is 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is KWCXKTAJOYKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-12-5-6-14-8-13(2)21(24-16(14)7-12)30-11-20(25)23-17-10-19(29-4)18(28-3)9-15(17)22(26)27/h5-10H,11H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 426.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 1176122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).