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

C15H17N3S — CID 162375647

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=C/N(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/b17-10+/t15-/m0/s1
InChIKeyPLNFPUGMFOSNEI-ADFUCPMPSA-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 162375647) 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 CID162375647
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=C/N(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/b17-10+/t15-/m0/s1
InChIKeyPLNFPUGMFOSNEI-ADFUCPMPSA-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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Related Compounds

3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid
CID 168910298
N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide
CID 54464853
N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162376138
N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide
CID 168910301
tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 162494797
tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162494699
N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide
CID 162375297
N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide
CID 174073240
(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168909532
N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
CID 178088701
tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494768
tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 174082343

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 162375647) 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=C/N(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-ADFUCPMPSA-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/b17-10+/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 162375647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).