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

C14H19N3S — CID 174068423

IUPACN'-[(4R)-3-amino-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(N)c21
InChIInChI=1S/C14H19N3S/c1-5-14(2)8-6-7-10-11(14)12(15)13(18-10)16-9-17(3)4/h1,9H,6-8,15H2,2-4H3/t14-/m0/s1
InChIKeyOYPCKYFYGKQEFS-AWEZNQCLSA-N
MW261.39 g/mol
LogP2.78
Rot. Bonds2

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

N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 174068423) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID174068423
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN'-[(4R)-3-amino-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(N)c21
InChIInChI=1S/C14H19N3S/c1-5-14(2)8-6-7-10-11(14)12(15)13(18-10)16-9-17(3)4/h1,9H,6-8,15H2,2-4H3/t14-/m0/s1
InChIKeyOYPCKYFYGKQEFS-AWEZNQCLSA-N
XLogP2.78
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 174068423) is N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4R)-3-amino-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(N)c21.
What is the InChIKey of N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is OYPCKYFYGKQEFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19N3S/c1-5-14(2)8-6-7-10-11(14)12(15)13(18-10)16-9-17(3)4/h1,9H,6-8,15H2,2-4H3/t14-/m0/s1.
What are the key properties of N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 261.39 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4R)-3-amino-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 174068423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).