2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide

C20H21N3OS — CID 23743351

IUPAC2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC1CCc2nc(SC(C)C(=O)Nc3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C20H21N3OS/c1-13-8-9-18-15(10-13)11-16(12-21)20(23-18)25-14(2)19(24)22-17-6-4-3-5-7-17/h3-7,11,13-14H,8-10H2,1-2H3,(H,22,24)
InChIKeyBILHLXYUQIZAOD-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.20
Rot. Bonds4

About 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide

2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 23743351) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID23743351
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC1CCc2nc(SC(C)C(=O)Nc3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C20H21N3OS/c1-13-8-9-18-15(10-13)11-16(12-21)20(23-18)25-14(2)19(24)22-17-6-4-3-5-7-17/h3-7,11,13-14H,8-10H2,1-2H3,(H,22,24)
InChIKeyBILHLXYUQIZAOD-UHFFFAOYSA-N
XLogP4.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide (CID 23743351) is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide is CC1CCc2nc(SC(C)C(=O)Nc3ccccc3)c(C#N)cc2C1.
What is the InChIKey of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is BILHLXYUQIZAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-8-9-18-15(10-13)11-16(12-21)20(23-18)25-14(2)19(24)22-17-6-4-3-5-7-17/h3-7,11,13-14H,8-10H2,1-2H3,(H,22,24).
What are the key properties of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 351.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 23743351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).