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

C33H46N6OS2 — CID 163816486

About 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

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 (PubChem CID 163816486) has the molecular formula C33H46N6OS2 and a molecular weight of 606.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163816486
• Molecular Formula: C33H46N6OS2
• Molecular Weight: 606.91 g/mol
• Exact Mass: 606.32
• IUPAC Name: 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
• SMILES: CNc1sc2c(c1C#N)CN(CC1CCCCC1)CC2.COC=Nc1sc2c(c1C#N)CN(CC1CCCCC1)CC2
• InChI: InChI=1S/C17H23N3OS.C16H23N3S/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;1-18-16-13(9-17)14-11-19(8-7-15(14)20-16)10-12-5-3-2-4-6-12/h12-13H,2-8,10-11H2,1H3;12,18H,2-8,10-11H2,1H3
• InChIKey: NRTXIWMVGVNCAP-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 87.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.91
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNc1sc2c(c1C#N)CN(CC1CCCCC1)CC2.COC=Nc1sc2c(c1C#N)CN(CC1CCCCC1)CC2.

What is the InChIKey of 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?

The InChIKey is NRTXIWMVGVNCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.C16H23N3S/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;1-18-16-13(9-17)14-11-19(8-7-15(14)20-16)10-12-5-3-2-4-6-12/h12-13H,2-8,10-11H2,1H3;12,18H,2-8,10-11H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 606.91 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163816486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).