N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C15H17N3S — CID 163427002

IUPACN'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILES[C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C)CCC2
InChIInChI=1S/C15H17N3S/c1-6-15(2)9-7-8-11-12(15)13(16-3)14(19-11)17-10-18(4)5/h1,10H,7-9H2,2,4-5H3/t15-/m0/s1
InChIKeyFFMMDMRKQXSUEL-HNNXBMFYSA-N
MW271.39 g/mol
LogP3.75
Rot. Bonds2

About N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 163427002) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID163427002
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC NameN'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILES[C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C)CCC2
InChIInChI=1S/C15H17N3S/c1-6-15(2)9-7-8-11-12(15)13(16-3)14(19-11)17-10-18(4)5/h1,10H,7-9H2,2,4-5H3/t15-/m0/s1
InChIKeyFFMMDMRKQXSUEL-HNNXBMFYSA-N
XLogP3.75
TPSA19.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
CID 162375523
N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162375647
N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane
CID 162375694
N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162494690
N'-(4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
CID 162494709
4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 162494713
N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162494836
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
N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 163708936
N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 163871886
N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
CID 163871887

Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 163427002) is N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is [C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C)CCC2.
What is the InChIKey of N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is FFMMDMRKQXSUEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-6-15(2)9-7-8-11-12(15)13(16-3)14(19-11)17-10-18(4)5/h1,10H,7-9H2,2,4-5H3/t15-/m0/s1.
What are the key properties of N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 271.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 163427002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).