2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid

C19H18N2O2S — CID 53269842

IUPAC2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)O
InChIInChI=1S/C19H18N2O2S/c1-12(19(22)23)24-18-16(11-20)10-15-9-14(7-8-17(15)21-18)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9H2,1H3,(H,22,23)
InChIKeyHIHATEZCWRNUJG-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.79
Rot. Bonds4

About 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid (PubChem CID 53269842) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
PubChem CID53269842
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)O
InChIInChI=1S/C19H18N2O2S/c1-12(19(22)23)24-18-16(11-20)10-15-9-14(7-8-17(15)21-18)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9H2,1H3,(H,22,23)
InChIKeyHIHATEZCWRNUJG-UHFFFAOYSA-N
XLogP3.79
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23831310
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23830462
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23970591
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 23801718
N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23886611
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide
CID 23742434
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)propanamide
CID 23914732
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23743351
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 23743182
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23771561
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 23857941
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 23830333

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid (CID 53269842) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid is CC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)O.
What is the InChIKey of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid?
The InChIKey is HIHATEZCWRNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12(19(22)23)24-18-16(11-20)10-15-9-14(7-8-17(15)21-18)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9H2,1H3,(H,22,23).
What are the key properties of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid?
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 3.79, 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-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 53269842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).