1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine

C20H22ClN3S — CID 169265423

IUPAC1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine
SMILES[H]/N=C(/c1cccnc1)C(C)CC.[H]/N=C(\C)c1sc2ccccc2c1Cl
InChIInChI=1S/C10H8ClNS.C10H14N2/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10;1-3-8(2)10(11)9-5-4-6-12-7-9/h2-5,12H,1H3;4-8,11H,3H2,1-2H3/b12-6+;11-10+
InChIKeyCXOKHFSWMXBNNY-GLHLHBPCSA-N
MW371.94 g/mol
LogP6.44
Rot. Bonds4

About 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine

1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine (PubChem CID 169265423) has the molecular formula C20H22ClN3S and a molecular weight of 371.94 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine
PubChem CID169265423
Molecular FormulaC20H22ClN3S
Molecular Weight371.94 g/mol
Exact Mass371.12
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine
SMILES[H]/N=C(/c1cccnc1)C(C)CC.[H]/N=C(\C)c1sc2ccccc2c1Cl
InChIInChI=1S/C10H8ClNS.C10H14N2/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10;1-3-8(2)10(11)9-5-4-6-12-7-9/h2-5,12H,1H3;4-8,11H,3H2,1-2H3/b12-6+;11-10+
InChIKeyCXOKHFSWMXBNNY-GLHLHBPCSA-N
XLogP6.44
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.94
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine with MolForge

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Related Compounds

2-methyl-1-phenylbutan-1-imine
CID 12072867
2-(pyridine-3-carboximidoyl)propanedinitrile
CID 7062251
3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919645
3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 141054213
(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78978147
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
2-(2-methylbutanimidoyl)pyridin-3-amine
CID 156796340
3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 43965766
2-chloro-1-pyridin-3-ylbutan-1-one
CID 19779673
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine (CID 169265423) is 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine is [H]/N=C(/c1cccnc1)C(C)CC.[H]/N=C(\C)c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine?
The InChIKey is CXOKHFSWMXBNNY-GLHLHBPCSA-N. The full InChI is InChI=1S/C10H8ClNS.C10H14N2/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10;1-3-8(2)10(11)9-5-4-6-12-7-9/h2-5,12H,1H3;4-8,11H,3H2,1-2H3/b12-6+;11-10+.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine?
1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine has a molecular weight of 371.94 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)ethanimine;2-methyl-1-pyridin-3-ylbutan-1-imine is sourced from PubChem (CID 169265423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).