1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one

C26H27N3OS2 — CID 158497136

About 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one

1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one (PubChem CID 158497136) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one
• PubChem CID: 158497136
• Molecular Formula: C26H27N3OS2
• Molecular Weight: 461.66 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one
• SMILES: O=C(CCCCCc1cccnc1)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2
• InChI: InChI=1S/C26H27N3OS2/c30-19(9-3-1-2-7-18-8-6-13-27-16-18)15-23-25(20-12-14-28-17-24(20)31-23)26-29-21-10-4-5-11-22(21)32-26/h4-6,8,10-11,13,16,28H,1-3,7,9,12,14-15,17H2
• InChIKey: WOPDNOHTNGBCIZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one (CID 158497136) is 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one.

What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one is O=C(CCCCCc1cccnc1)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.

What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?

The InChIKey is WOPDNOHTNGBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS2/c30-19(9-3-1-2-7-18-8-6-13-27-16-18)15-23-25(20-12-14-28-17-24(20)31-23)26-29-21-10-4-5-11-22(21)32-26/h4-6,8,10-11,13,16,28H,1-3,7,9,12,14-15,17H2.

What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one?

1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one has a molecular weight of 461.66 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-pyridin-3-ylheptan-2-one is sourced from PubChem (CID 158497136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).