2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid

C12H15NO4S — CID 104569170

IUPAC2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1cc(C)ccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H15NO4S/c1-8-3-4-9(10(5-8)17-2)13-11(14)6-18-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCVJZGBQKANNWCP-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.76
Rot. Bonds6

About 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569170) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569170
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1cc(C)ccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H15NO4S/c1-8-3-4-9(10(5-8)17-2)13-11(14)6-18-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCVJZGBQKANNWCP-UHFFFAOYSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
2-[2-(2-methoxy-4-methylanilino)-2-oxoethoxy]acetic acid
CID 61328811
2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 1484176
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
N-(2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958038
N-(2-methoxy-4-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119740565
2-(2-methoxyethylamino)-N-(2-methoxy-4-methylphenyl)acetamide
CID 79282634
N-(2-methoxy-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604669
3-amino-N-(2-methoxy-4-methylphenyl)butanamide
CID 60928646
2-[2-(2-methoxy-5-sulfamoylanilino)-2-oxoethyl]sulfanylacetic acid
CID 115575110
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid (CID 104569170) is 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid is COc1cc(C)ccc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is CVJZGBQKANNWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-3-4-9(10(5-8)17-2)13-11(14)6-18-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).