2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid

C13H17NO6S — CID 115569395

IUPAC2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
SMILESCOc1cc(NC(=O)CSCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6S/c1-18-9-4-8(5-10(19-2)13(9)20-3)14-11(15)6-21-7-12(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYVHPZGWBEGYSHC-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.47
Rot. Bonds8

About 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid (PubChem CID 115569395) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
PubChem CID115569395
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
SMILESCOc1cc(NC(=O)CSCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6S/c1-18-9-4-8(5-10(19-2)13(9)20-3)14-11(15)6-21-7-12(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYVHPZGWBEGYSHC-UHFFFAOYSA-N
XLogP1.47
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetamide
CID 24536642
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2592805
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 1484176
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569170
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
2-(prop-2-enylamino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 78908488
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 3404975
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 31905201

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid (CID 115569395) is 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid is COc1cc(NC(=O)CSCC(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid?
The InChIKey is YVHPZGWBEGYSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-18-9-4-8(5-10(19-2)13(9)20-3)14-11(15)6-21-7-12(16)17/h4-5H,6-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid has a molecular weight of 315.35 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 115569395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).