2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid

C16H17NO4S — CID 142882110

IUPAC2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid
SMILESCOc1c(C)c(N(CC(=O)O)c2ccccc2)cc(S)c1O
InChIInChI=1S/C16H17NO4S/c1-10-12(8-13(22)15(20)16(10)21-2)17(9-14(18)19)11-6-4-3-5-7-11/h3-8,20,22H,9H2,1-2H3,(H,18,19)
InChIKeyHCQDSWNDKDEZMK-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.22
Rot. Bonds5

About 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid

2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid (PubChem CID 142882110) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid
PubChem CID142882110
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid
SMILESCOc1c(C)c(N(CC(=O)O)c2ccccc2)cc(S)c1O
InChIInChI=1S/C16H17NO4S/c1-10-12(8-13(22)15(20)16(10)21-2)17(9-14(18)19)11-6-4-3-5-7-11/h3-8,20,22H,9H2,1-2H3,(H,18,19)
InChIKeyHCQDSWNDKDEZMK-UHFFFAOYSA-N
XLogP3.22
TPSA70.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid?
The IUPAC name of 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid (CID 142882110) is 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid?
The canonical SMILES for 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid is COc1c(C)c(N(CC(=O)O)c2ccccc2)cc(S)c1O.
What is the InChIKey of 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid?
The InChIKey is HCQDSWNDKDEZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-12(8-13(22)15(20)16(10)21-2)17(9-14(18)19)11-6-4-3-5-7-11/h3-8,20,22H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid?
2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid has a molecular weight of 319.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-hydroxy-3-methoxy-2-methyl-5-sulfanylphenyl)anilino)acetic acid is sourced from PubChem (CID 142882110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).