3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid

C18H21N3O2S — CID 168910298

IUPAC3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid
SMILESC#CCCCC1(C(=O)O)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C18H21N3O2S/c1-4-5-6-9-18(17(22)23)10-7-8-14-15(18)13(11-19)16(24-14)20-12-21(2)3/h1,12H,5-10H2,2-3H3,(H,22,23)/b20-12+
InChIKeyAODLAKUFRIJNFN-UDWIEESQSA-N
MW343.45 g/mol
LogP3.30
Rot. Bonds6

About 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid

3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid (PubChem CID 168910298) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid
PubChem CID168910298
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid
SMILESC#CCCCC1(C(=O)O)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C18H21N3O2S/c1-4-5-6-9-18(17(22)23)10-7-8-14-15(18)13(11-19)16(24-14)20-12-21(2)3/h1,12H,5-10H2,2-3H3,(H,22,23)/b20-12+
InChIKeyAODLAKUFRIJNFN-UDWIEESQSA-N
XLogP3.30
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162375647
N'-(4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
CID 162494709
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
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 4-[4-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-ethenyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,1-dihydroxy-3-iminopropyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
CID 168909486
(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
N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide
CID 54464853
N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide
CID 162375297
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
N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 168910264
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 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid (CID 168910298) is 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid is C#CCCCC1(C(=O)O)CCCc2sc(/N=C/N(C)C)c(C#N)c21.
What is the InChIKey of 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid?
The InChIKey is AODLAKUFRIJNFN-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-5-6-9-18(17(22)23)10-7-8-14-15(18)13(11-19)16(24-14)20-12-21(2)3/h1,12H,5-10H2,2-3H3,(H,22,23)/b20-12+.
What are the key properties of 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid?
3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 168910298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).