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

C18H26N2SSi — CID 162494748

IUPAC(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine
SMILES[C-]#[N+]c1c(N)sc2c1C[C@@](C)(C#C[Si](CC)(CC)CC)CC2
InChIInChI=1S/C18H26N2SSi/c1-6-22(7-2,8-3)12-11-18(4)10-9-15-14(13-18)16(20-5)17(19)21-15/h6-10,13,19H2,1-4H3/t18-/m1/s1
InChIKeyQJNRXJLTTHBAAP-GOSISDBHSA-N
MW330.57 g/mol
LogP5.43
Rot. Bonds3

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

(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine (PubChem CID 162494748) has the molecular formula C18H26N2SSi and a molecular weight of 330.57 g/mol. Its IUPAC name is (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine.

Molecular Properties

Compound Name(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine
PubChem CID162494748
Molecular FormulaC18H26N2SSi
Molecular Weight330.57 g/mol
Exact Mass330.16
IUPAC Name(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine
SMILES[C-]#[N+]c1c(N)sc2c1C[C@@](C)(C#C[Si](CC)(CC)CC)CC2
InChIInChI=1S/C18H26N2SSi/c1-6-22(7-2,8-3)12-11-18(4)10-9-15-14(13-18)16(20-5)17(19)21-15/h6-10,13,19H2,1-4H3/t18-/m1/s1
InChIKeyQJNRXJLTTHBAAP-GOSISDBHSA-N
XLogP5.43
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 ≤ 55.43
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

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
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
(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 162494915
(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
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
2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-isocyanide
CID 60136388
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 (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine?
The IUPAC name of (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine (CID 162494748) is (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine.
What is the SMILES notation for (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine?
The canonical SMILES for (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine is [C-]#[N+]c1c(N)sc2c1C[C@@](C)(C#C[Si](CC)(CC)CC)CC2.
What is the InChIKey of (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine?
The InChIKey is QJNRXJLTTHBAAP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N2SSi/c1-6-22(7-2,8-3)12-11-18(4)10-9-15-14(13-18)16(20-5)17(19)21-15/h6-10,13,19H2,1-4H3/t18-/m1/s1.
What are the key properties of (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine?
(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine has a molecular weight of 330.57 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine is sourced from PubChem (CID 162494748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).