(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine

C18H26N2SSi — CID 162494915

IUPAC(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
SMILES[C-]#[N+]c1c(N)sc2c1[C@@](C)(C#C[Si](CC)(CC)CC)CCC2
InChIInChI=1S/C18H26N2SSi/c1-6-22(7-2,8-3)13-12-18(4)11-9-10-14-15(18)16(20-5)17(19)21-14/h6-11,19H2,1-4H3/t18-/m1/s1
InChIKeyWDLNZEDTOWWDKW-GOSISDBHSA-N
MW330.57 g/mol
LogP5.53
Rot. Bonds3

About (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine

(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine (PubChem CID 162494915) has the molecular formula C18H26N2SSi and a molecular weight of 330.57 g/mol. Its IUPAC name is (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine.

Molecular Properties

Compound Name(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
PubChem CID162494915
Molecular FormulaC18H26N2SSi
Molecular Weight330.57 g/mol
Exact Mass330.16
IUPAC Name(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
SMILES[C-]#[N+]c1c(N)sc2c1[C@@](C)(C#C[Si](CC)(CC)CC)CCC2
InChIInChI=1S/C18H26N2SSi/c1-6-22(7-2,8-3)13-12-18(4)11-9-10-14-15(18)16(20-5)17(19)21-14/h6-11,19H2,1-4H3/t18-/m1/s1
InChIKeyWDLNZEDTOWWDKW-GOSISDBHSA-N
XLogP5.53
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine
CID 70335617
CID 162375379
CID 162375379
holmium;4-methyl-6,7-dihydro-5H-1-benzothiophen-4-ide-2,3-diamine
CID 162375794
N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162494690
4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 162494713
(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine
CID 162494748
N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162494842
(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 162494868
(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 162494872
N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 163914673
4-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine
CID 162375795
N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 163632055

Frequently Asked Questions

What is the IUPAC name of (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
The IUPAC name of (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine (CID 162494915) is (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine.
What is the SMILES notation for (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
The canonical SMILES for (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine is [C-]#[N+]c1c(N)sc2c1[C@@](C)(C#C[Si](CC)(CC)CC)CCC2.
What is the InChIKey of (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
The InChIKey is WDLNZEDTOWWDKW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N2SSi/c1-6-22(7-2,8-3)13-12-18(4)11-9-10-14-15(18)16(20-5)17(19)21-14/h6-11,19H2,1-4H3/t18-/m1/s1.
What are the key properties of (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine has a molecular weight of 330.57 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine is sourced from PubChem (CID 162494915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).