2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

C19H19N3O2S — CID 1049199

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(N)=O)nc3c2CCCC3)cc1
InChIInChI=1S/C19H19N3O2S/c1-24-13-8-6-12(7-9-13)18-14-4-2-3-5-16(14)22-19(15(18)10-20)25-11-17(21)23/h6-9H,2-5,11H2,1H3,(H2,21,23)
InChIKeyNHWXRKQPLDSGJD-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.09
Rot. Bonds5

About 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 1049199) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
PubChem CID1049199
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(N)=O)nc3c2CCCC3)cc1
InChIInChI=1S/C19H19N3O2S/c1-24-13-8-6-12(7-9-13)18-14-4-2-3-5-16(14)22-19(15(18)10-20)25-11-17(21)23/h6-9H,2-5,11H2,1H3,(H2,21,23)
InChIKeyNHWXRKQPLDSGJD-UHFFFAOYSA-N
XLogP3.09
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 1049199) is 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is COc1ccc(-c2c(C#N)c(SCC(N)=O)nc3c2CCCC3)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The InChIKey is NHWXRKQPLDSGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-24-13-8-6-12(7-9-13)18-14-4-2-3-5-16(14)22-19(15(18)10-20)25-11-17(21)23/h6-9H,2-5,11H2,1H3,(H2,21,23).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 353.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1049199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).