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

C21H26N2O4S — CID 25163091

IUPAC2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCOc1cccc(CN(C)C(=O)CSCC(=O)Nc2cccc(C)c2)c1OC
InChIInChI=1S/C21H26N2O4S/c1-15-7-5-9-17(11-15)22-19(24)13-28-14-20(25)23(2)12-16-8-6-10-18(26-3)21(16)27-4/h5-11H,12-14H2,1-4H3,(H,22,24)
InChIKeyUQVPWQCRQRKBCJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.34
Rot. Bonds9

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

2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 25163091) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID25163091
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCOc1cccc(CN(C)C(=O)CSCC(=O)Nc2cccc(C)c2)c1OC
InChIInChI=1S/C21H26N2O4S/c1-15-7-5-9-17(11-15)22-19(24)13-28-14-20(25)23(2)12-16-8-6-10-18(26-3)21(16)27-4/h5-11H,12-14H2,1-4H3,(H,22,24)
InChIKeyUQVPWQCRQRKBCJ-UHFFFAOYSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 25163091) is 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is COc1cccc(CN(C)C(=O)CSCC(=O)Nc2cccc(C)c2)c1OC.
What is the InChIKey of 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is UQVPWQCRQRKBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-7-5-9-17(11-15)22-19(24)13-28-14-20(25)23(2)12-16-8-6-10-18(26-3)21(16)27-4/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-(3-methylphenyl)acetamide?
2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 402.52 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 25163091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).