4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid

C23H24N2O5S — CID 1176185

IUPAC4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C23H24N2O5S/c1-12-6-7-13(2)21-15(12)8-14(3)22(25-21)31-11-20(26)24-17-10-19(30-5)18(29-4)9-16(17)23(27)28/h6-10H,11H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyRKMNDAWJVXOWIR-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.61
Rot. Bonds7

About 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid

4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 1176185) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID1176185
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C23H24N2O5S/c1-12-6-7-13(2)21-15(12)8-14(3)22(25-21)31-11-20(26)24-17-10-19(30-5)18(29-4)9-16(17)23(27)28/h6-10H,11H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyRKMNDAWJVXOWIR-UHFFFAOYSA-N
XLogP4.61
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 1176185) is 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is RKMNDAWJVXOWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-12-6-7-13(2)21-15(12)8-14(3)22(25-21)31-11-20(26)24-17-10-19(30-5)18(29-4)9-16(17)23(27)28/h6-10H,11H2,1-5H3,(H,24,26)(H,27,28).
What are the key properties of 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid?
4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 1176185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).