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

C19H21NO5S — CID 10199484

IUPAC4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1cc(C2c3cc(S(C)=O)ccc3NC(C(=O)O)C2C)ccc1O
InChIInChI=1S/C19H21NO5S/c1-10-17(11-4-7-15(21)16(8-11)25-2)13-9-12(26(3)24)5-6-14(13)20-18(10)19(22)23/h4-10,17-18,20-21H,1-3H3,(H,22,23)
InChIKeyIGGKFEPFVKLCPP-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.78
Rot. Bonds4

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

4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 10199484) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID10199484
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1cc(C2c3cc(S(C)=O)ccc3NC(C(=O)O)C2C)ccc1O
InChIInChI=1S/C19H21NO5S/c1-10-17(11-4-7-15(21)16(8-11)25-2)13-9-12(26(3)24)5-6-14(13)20-18(10)19(22)23/h4-10,17-18,20-21H,1-3H3,(H,22,23)
InChIKeyIGGKFEPFVKLCPP-UHFFFAOYSA-N
XLogP2.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 10199484) is 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COc1cc(C2c3cc(S(C)=O)ccc3NC(C(=O)O)C2C)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is IGGKFEPFVKLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-10-17(11-4-7-15(21)16(8-11)25-2)13-9-12(26(3)24)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-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.78, 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-methylsulfinyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 10199484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).