2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H26N2O5S — CID 24981913

IUPAC2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C21H26N2O5S/c1-23(12-15-6-5-7-18(27-3)21(15)28-4)20(25)14-29-13-19(24)22-16-8-10-17(26-2)11-9-16/h5-11H,12-14H2,1-4H3,(H,22,24)
InChIKeyOTVHZKOFPZQHOR-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.04
Rot. Bonds10

About 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24981913) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID24981913
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C21H26N2O5S/c1-23(12-15-6-5-7-18(27-3)21(15)28-4)20(25)14-29-13-19(24)22-16-8-10-17(26-2)11-9-16/h5-11H,12-14H2,1-4H3,(H,22,24)
InChIKeyOTVHZKOFPZQHOR-UHFFFAOYSA-N
XLogP3.04
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24981913) is 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSCC(=O)N(C)Cc2cccc(OC)c2OC)cc1.
What is the InChIKey of 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is OTVHZKOFPZQHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-23(12-15-6-5-7-18(27-3)21(15)28-4)20(25)14-29-13-19(24)22-16-8-10-17(26-2)11-9-16/h5-11H,12-14H2,1-4H3,(H,22,24).
What are the key properties of 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24981913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).