(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one

C21H24N2OS — CID 163963555

IUPAC(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one
SMILESC#C[C@@]1(C)CCCCC1=O.[C-]#[N+]c1c(N)sc2c1[C@@](C)(C#C)CCC2
InChIInChI=1S/C12H12N2S.C9H12O/c1-4-12(2)7-5-6-8-9(12)10(14-3)11(13)15-8;1-3-9(2)7-5-4-6-8(9)10/h1H,5-7,13H2,2H3;1H,4-7H2,2H3/t12-;9-/m00/s1
InChIKeySJQFNYKLCCFHSU-MATWGEPFSA-N
MW352.50 g/mol
LogP4.88
Rot. Bonds

About (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one

(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one (PubChem CID 163963555) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one
PubChem CID163963555
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one
SMILESC#C[C@@]1(C)CCCCC1=O.[C-]#[N+]c1c(N)sc2c1[C@@](C)(C#C)CCC2
InChIInChI=1S/C12H12N2S.C9H12O/c1-4-12(2)7-5-6-8-9(12)10(14-3)11(13)15-8;1-3-9(2)7-5-4-6-8(9)10/h1H,5-7,13H2,2H3;1H,4-7H2,2H3/t12-;9-/m00/s1
InChIKeySJQFNYKLCCFHSU-MATWGEPFSA-N
XLogP4.88
TPSA47.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 162494713
(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 162494868
(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one
CID 163671836

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one?
The IUPAC name of (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one (CID 163963555) is (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one.
What is the SMILES notation for (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one?
The canonical SMILES for (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one is C#C[C@@]1(C)CCCCC1=O.[C-]#[N+]c1c(N)sc2c1[C@@](C)(C#C)CCC2.
What is the InChIKey of (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one?
The InChIKey is SJQFNYKLCCFHSU-MATWGEPFSA-N. The full InChI is InChI=1S/C12H12N2S.C9H12O/c1-4-12(2)7-5-6-8-9(12)10(14-3)11(13)15-8;1-3-9(2)7-5-4-6-8(9)10/h1H,5-7,13H2,2H3;1H,4-7H2,2H3/t12-;9-/m00/s1.
What are the key properties of (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one?
(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one has a molecular weight of 352.50 g/mol, XLogP of 4.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one is sourced from PubChem (CID 163963555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).