methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate

C17H23N3OS — CID 163530608

IUPACmethyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
SMILESCOC=Nc1sc2c(c1C#N)CN(CC1CCCCC1)CC2
InChIInChI=1S/C17H23N3OS/c1-21-12-19-17-14(9-18)15-11-20(8-7-16(15)22-17)10-13-5-3-2-4-6-13/h12-13H,2-8,10-11H2,1H3
InChIKeyDSQUUBYLOJMIHQ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.86
Rot. Bonds4

About methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate

methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate (PubChem CID 163530608) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate.

Molecular Properties

Compound Namemethyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
PubChem CID163530608
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Namemethyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
SMILESCOC=Nc1sc2c(c1C#N)CN(CC1CCCCC1)CC2
InChIInChI=1S/C17H23N3OS/c1-21-12-19-17-14(9-18)15-11-20(8-7-16(15)22-17)10-13-5-3-2-4-6-13/h12-13H,2-8,10-11H2,1H3
InChIKeyDSQUUBYLOJMIHQ-UHFFFAOYSA-N
XLogP3.86
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate with MolForge

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Related Compounds

2-amino-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
CID 163531124
5-(cyclohexylmethyl)-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
CID 163816486
2-amino-7-(cyclohexylmethyl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-3-carbonitrile
CID 146279844
4-[2-[[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]prop-2-enyl]benzenesulfonamide
CID 167297744
N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 156754459
N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(5-sulfamoylthiophen-2-yl)acetamide
CID 162512169
methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate
CID 153377648
2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 671603
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 91033036
6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 4261145
2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 171354147

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate?
The IUPAC name of methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate (CID 163530608) is methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate.
What is the SMILES notation for methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate?
The canonical SMILES for methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate is COC=Nc1sc2c(c1C#N)CN(CC1CCCCC1)CC2.
What is the InChIKey of methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate?
The InChIKey is DSQUUBYLOJMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-21-12-19-17-14(9-18)15-11-20(8-7-16(15)22-17)10-13-5-3-2-4-6-13/h12-13H,2-8,10-11H2,1H3.
What are the key properties of methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate?
methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate has a molecular weight of 317.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate is sourced from PubChem (CID 163530608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).