2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid

C24H20N2O2S — CID 145158158

IUPAC2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid
SMILESCC(SC1(C)C=Cc2cncc(-c3ccc(C#N)c4ccccc34)c2C1)C(=O)O
InChIInChI=1S/C24H20N2O2S/c1-15(23(27)28)29-24(2)10-9-17-13-26-14-22(21(17)11-24)20-8-7-16(12-25)18-5-3-4-6-19(18)20/h3-10,13-15H,11H2,1-2H3,(H,27,28)
InChIKeyCPSRCDMHGFANJD-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.31
Rot. Bonds4

About 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid

2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid (PubChem CID 145158158) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid
PubChem CID145158158
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid
SMILESCC(SC1(C)C=Cc2cncc(-c3ccc(C#N)c4ccccc34)c2C1)C(=O)O
InChIInChI=1S/C24H20N2O2S/c1-15(23(27)28)29-24(2)10-9-17-13-26-14-22(21(17)11-24)20-8-7-16(12-25)18-5-3-4-6-19(18)20/h3-10,13-15H,11H2,1-2H3,(H,27,28)
InChIKeyCPSRCDMHGFANJD-UHFFFAOYSA-N
XLogP5.31
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

8-(4-cyanonaphthalen-1-yl)-3,4-dihydro-2H-thiopyrano[3,2-c]pyridine-2-carboxylic acid
CID 141462578
3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid
CID 118902130
1-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylcyclobutane-1-carboxylic acid
CID 70650356
4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
CID 130328145
1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764229
ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate
CID 122582158
[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate
CID 152709778
2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
CID 24691574
methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
4-[2-(2-hydroxyethyl)thieno[3,2-c]pyridin-7-yl]naphthalene-1-carbonitrile
CID 134220468
(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 753316
lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide
CID 158319811

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid (CID 145158158) is 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid is CC(SC1(C)C=Cc2cncc(-c3ccc(C#N)c4ccccc34)c2C1)C(=O)O.
What is the InChIKey of 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid?
The InChIKey is CPSRCDMHGFANJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-15(23(27)28)29-24(2)10-9-17-13-26-14-22(21(17)11-24)20-8-7-16(12-25)18-5-3-4-6-19(18)20/h3-10,13-15H,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid?
2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid has a molecular weight of 400.50 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 145158158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).