2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate

C17H16NO5S- — CID 7335677

IUPAC2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(OC)c(NC(=O)CSc2ccccc2C(=O)[O-])c1
InChIInChI=1S/C17H17NO5S/c1-22-11-7-8-14(23-2)13(9-11)18-16(19)10-24-15-6-4-3-5-12(15)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyNNANACFVCLKXNB-UHFFFAOYSA-M
MW346.38 g/mol
LogP1.80
Rot. Bonds7

About 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate

2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7335677) has the molecular formula C17H16NO5S- and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7335677
Molecular FormulaC17H16NO5S-
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(OC)c(NC(=O)CSc2ccccc2C(=O)[O-])c1
InChIInChI=1S/C17H17NO5S/c1-22-11-7-8-14(23-2)13(9-11)18-16(19)10-24-15-6-4-3-5-12(15)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyNNANACFVCLKXNB-UHFFFAOYSA-M
XLogP1.80
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 8907113
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
N-(2,5-dimethoxyphenyl)-2-(1-methylindol-3-yl)sulfanylacetamide
CID 4064020
N-(2,5-dimethoxyphenyl)-2-methylsulfanylbenzamide
CID 966884
N-(2,5-dimethoxyphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 17434098
N-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2609676
2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 846639
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
3-amino-N-(2,5-dimethoxyphenyl)-3-phenylpropanamide
CID 43822665
N-(5-amino-2-methoxyphenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 29268840
2-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 8010854
N-(2,5-dimethoxyphenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate (CID 7335677) is 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate is COc1ccc(OC)c(NC(=O)CSc2ccccc2C(=O)[O-])c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is NNANACFVCLKXNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO5S/c1-22-11-7-8-14(23-2)13(9-11)18-16(19)10-24-15-6-4-3-5-12(15)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 346.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7335677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).