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

C32H44N6OS2 — CID 163531124

About 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

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 (PubChem CID 163531124) has the molecular formula C32H44N6OS2 and a molecular weight of 592.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163531124
• Molecular Formula: C32H44N6OS2
• Molecular Weight: 592.88 g/mol
• Exact Mass: 592.30
• IUPAC Name: 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
• SMILES: COC=Nc1sc2c(c1C#N)CN(CC1CCCCC1)CC2.N#Cc1c(N)sc2c1CN(CC1CCCCC1)CC2
• InChI: InChI=1S/C17H23N3OS.C15H21N3S/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;16-8-12-13-10-18(7-6-14(13)19-15(12)17)9-11-4-2-1-3-5-11/h12-13H,2-8,10-11H2,1H3;11H,1-7,9-10,17H2
• InChIKey: DTBSAGCKFYEKQY-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.88
LogP ≤ 5	7.00
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC=Nc1sc2c(c1C#N)CN(CC1CCCCC1)CC2.N#Cc1c(N)sc2c1CN(CC1CCCCC1)CC2.

What is the InChIKey of 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?

The InChIKey is DTBSAGCKFYEKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.C15H21N3S/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;16-8-12-13-10-18(7-6-14(13)19-15(12)17)9-11-4-2-1-3-5-11/h12-13H,2-8,10-11H2,1H3;11H,1-7,9-10,17H2.

What are the key properties of 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?

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 has a molecular weight of 592.88 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163531124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).