(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C17H16N2S — CID 99805297

IUPAC(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESC[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=S)c2C#N)C1
InChIInChI=1S/C17H16N2S/c1-11-7-8-13-14(9-11)16(12-5-3-2-4-6-12)19-17(20)15(13)10-18/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyVKRJZTWRPKCTDI-LLVKDONJSA-N
MW280.40 g/mol
LogP4.41
Rot. Bonds1

About (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 99805297) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID99805297
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESC[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=S)c2C#N)C1
InChIInChI=1S/C17H16N2S/c1-11-7-8-13-14(9-11)16(12-5-3-2-4-6-12)19-17(20)15(13)10-18/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyVKRJZTWRPKCTDI-LLVKDONJSA-N
XLogP4.41
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 99805297) is (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is C[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=S)c2C#N)C1.
What is the InChIKey of (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is VKRJZTWRPKCTDI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11-7-8-13-14(9-11)16(12-5-3-2-4-6-12)19-17(20)15(13)10-18/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 99805297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).