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

C15H17N3S — CID 163871886

IUPACN'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC#C[C@@]1(C)CCCc2sc(N=CN(C)C)c(C#N)c21
InChIInChI=1S/C15H17N3S/c1-5-15(2)8-6-7-12-13(15)11(9-16)14(19-12)17-10-18(3)4/h1,10H,6-8H2,2-4H3/t15-/m0/s1
InChIKeyPLNFPUGMFOSNEI-HNNXBMFYSA-N
MW271.39 g/mol
LogP3.07
Rot. Bonds2

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

N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 163871886) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID163871886
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC NameN'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC#C[C@@]1(C)CCCc2sc(N=CN(C)C)c(C#N)c21
InChIInChI=1S/C15H17N3S/c1-5-15(2)8-6-7-12-13(15)11(9-16)14(19-12)17-10-18(3)4/h1,10H,6-8H2,2-4H3/t15-/m0/s1
InChIKeyPLNFPUGMFOSNEI-HNNXBMFYSA-N
XLogP3.07
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 163871886) is N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is C#C[C@@]1(C)CCCc2sc(N=CN(C)C)c(C#N)c21.
What is the InChIKey of N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is PLNFPUGMFOSNEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-5-15(2)8-6-7-12-13(15)11(9-16)14(19-12)17-10-18(3)4/h1,10H,6-8H2,2-4H3/t15-/m0/s1.
What are the key properties of N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 271.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 163871886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).