1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone

C20H18N2O2S3 — CID 55758181

About 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone

1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone (PubChem CID 55758181) has the molecular formula C20H18N2O2S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone.

Molecular Properties

• Compound Name: 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone
• PubChem CID: 55758181
• Molecular Formula: C20H18N2O2S3
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.05
• IUPAC Name: 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone
• SMILES: Cc1nc2c(cc(OCC(=O)N3CCc4sccc4C3C)c3ccsc32)s1
• InChI: InChI=1S/C20H18N2O2S3/c1-11-13-4-7-25-16(13)3-6-22(11)18(23)10-24-15-9-17-19(21-12(2)27-17)20-14(15)5-8-26-20/h4-5,7-9,11H,3,6,10H2,1-2H3
• InChIKey: QBNNRYYHMZMJMO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 42.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone?

The IUPAC name of 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone (CID 55758181) is 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone.

What is the SMILES notation for 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone?

The canonical SMILES for 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone is Cc1nc2c(cc(OCC(=O)N3CCc4sccc4C3C)c3ccsc32)s1.

What is the InChIKey of 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone?

The InChIKey is QBNNRYYHMZMJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S3/c1-11-13-4-7-25-16(13)3-6-22(11)18(23)10-24-15-9-17-19(21-12(2)27-17)20-14(15)5-8-26-20/h4-5,7-9,11H,3,6,10H2,1-2H3.

What are the key properties of 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone?

1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone has a molecular weight of 414.58 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone is sourced from PubChem (CID 55758181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).