2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C20H22N2O2S — CID 24979259

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H22N2O2S/c1-15-6-4-9-17(12-15)21-19(23)13-25-14-20(24)22-11-5-8-16-7-2-3-10-18(16)22/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,21,23)
InChIKeyCEMIERHEERBVPV-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 24979259) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID24979259
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H22N2O2S/c1-15-6-4-9-17(12-15)21-19(23)13-25-14-20(24)22-11-5-8-16-7-2-3-10-18(16)22/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,21,23)
InChIKeyCEMIERHEERBVPV-UHFFFAOYSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 24979259) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is CEMIERHEERBVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-6-4-9-17(12-15)21-19(23)13-25-14-20(24)22-11-5-8-16-7-2-3-10-18(16)22/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,21,23).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 24979259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).