4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C19H21NO4S — CID 22745102

IUPAC4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1cc(C2c3cc(SC)ccc3NC(C(=O)O)C2C)ccc1O
InChIInChI=1S/C19H21NO4S/c1-10-17(11-4-7-15(21)16(8-11)24-2)13-9-12(25-3)5-6-14(13)20-18(10)19(22)23/h4-10,17-18,20-21H,1-3H3,(H,22,23)
InChIKeyGEQCWCDPKVXCOX-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.77
Rot. Bonds4

About 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 22745102) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID22745102
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1cc(C2c3cc(SC)ccc3NC(C(=O)O)C2C)ccc1O
InChIInChI=1S/C19H21NO4S/c1-10-17(11-4-7-15(21)16(8-11)24-2)13-9-12(25-3)5-6-14(13)20-18(10)19(22)23/h4-10,17-18,20-21H,1-3H3,(H,22,23)
InChIKeyGEQCWCDPKVXCOX-UHFFFAOYSA-N
XLogP3.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid with MolForge

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Related Compounds

4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic Acid
CID 10160366
4-(4-Ethoxy-3-methoxyphenyl)-6-phenoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 10273561
[4-(4-Hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate
CID 69705815
6-Cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 158805811
4-(4-Hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 10199484

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 22745102) is 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COc1cc(C2c3cc(SC)ccc3NC(C(=O)O)C2C)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is GEQCWCDPKVXCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-10-17(11-4-7-15(21)16(8-11)24-2)13-9-12(25-3)5-6-14(13)20-18(10)19(22)23/h4-10,17-18,20-21H,1-3H3,(H,22,23).
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 22745102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).