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Liranaftate

C18H20N2O2S — CID 3936

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACO-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate
SMILESCOc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
InChIKeyVPHPQNGOVQYUMG-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.77
Rot. Bonds3

About Liranaftate

Liranaftate (PubChem CID 3936) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameLiranaftate
PubChem CID3936
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameO-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate
SMILESCOc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
InChIKeyVPHPQNGOVQYUMG-UHFFFAOYSA-N
XLogP3.77
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-(7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl)-4-(pyridine-2-yl)piperazine
CID 10948133
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 10248164
1-[3-(5-Methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)-propyl]-4-pyridin-2-yl-piperazine
CID 10248163
1-[3-(7-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 10090269
1-((6-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl)-4-(pyridin-2-yl)piperazine
CID 11002234
6,7-dimethoxy-2-pyridin-2-yl-3,4-dihydro-1H-isoquinoline
CID 47100862
6,7-dimethoxy-3-N,3-N-dimethylisoquinoline-1,3-diamine
CID 14068971
6,7-Dimethoxy-3-piperidin-1-ylisoquinolin-1-amine
CID 14068969
3-(4-methoxyphenyl)-N-methylisoquinolin-1-amine
CID 22503663

Frequently Asked Questions

What is the IUPAC name of Liranaftate?
The IUPAC name of Liranaftate (CID 3936) is O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate.
What is the SMILES notation for Liranaftate?
The canonical SMILES for Liranaftate is COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1.
What is the InChIKey of Liranaftate?
The InChIKey is VPHPQNGOVQYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3.
What are the key properties of Liranaftate?
Liranaftate has a molecular weight of 328.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Liranaftate is sourced from PubChem (CID 3936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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