ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate

C16H23NO6S — CID 9286947

IUPACethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO6S/c1-5-23-15(19)10-24-9-14(18)17-8-11-6-12(20-2)16(22-4)13(7-11)21-3/h6-7H,5,8-10H2,1-4H3,(H,17,18)
InChIKeyBESXZFOPMYTLMS-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.62
Rot. Bonds10

About ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate

ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate (PubChem CID 9286947) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate
PubChem CID9286947
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Nameethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO6S/c1-5-23-15(19)10-24-9-14(18)17-8-11-6-12(20-2)16(22-4)13(7-11)21-3/h6-7H,5,8-10H2,1-4H3,(H,17,18)
InChIKeyBESXZFOPMYTLMS-UHFFFAOYSA-N
XLogP1.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
ethyl 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetate
CID 78760490
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
2-(2-methylphenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483315
2-(prop-2-enylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 78912271
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
N-ethoxy-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168994
ethyl N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamate
CID 113095674
2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate (CID 9286947) is ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate is CCOC(=O)CSCC(=O)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate?
The InChIKey is BESXZFOPMYTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-5-23-15(19)10-24-9-14(18)17-8-11-6-12(20-2)16(22-4)13(7-11)21-3/h6-7H,5,8-10H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate?
ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate has a molecular weight of 357.43 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate is sourced from PubChem (CID 9286947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).