2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid

C11H13NO4S — CID 787659

IUPAC2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-16-9-4-2-8(3-5-9)12-10(13)6-17-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyDDWQCJDPCQFDAW-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.45
Rot. Bonds6

About 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 787659) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID787659
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-16-9-4-2-8(3-5-9)12-10(13)6-17-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyDDWQCJDPCQFDAW-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569386
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293
2-(4-aminobutylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 82180185
N-(4-methoxyphenyl)-2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanylacetamide
CID 9457748
2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 115575099
2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569778
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
2-(3-amino-2-methylpropyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 66225221
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9164992
2-[(4-methoxyphenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 989309

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (CID 787659) is 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is COc1ccc(NC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DDWQCJDPCQFDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-9-4-2-8(3-5-9)12-10(13)6-17-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 255.29 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 787659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).