7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one

C29H32N2O2S2 — CID 158096392

About 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one

7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one (PubChem CID 158096392) has the molecular formula C29H32N2O2S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one.

Molecular Properties

• Compound Name: 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one
• PubChem CID: 158096392
• Molecular Formula: C29H32N2O2S2
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.19
• IUPAC Name: 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one
• SMILES: COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCCC2C
• InChI: InChI=1S/C29H32N2O2S2/c1-19-7-6-9-23-27(26(34-28(19)23)18-22(32)8-4-3-5-16-33-2)29-31-24-17-21(10-11-25(24)35-29)20-12-14-30-15-13-20/h10-15,17,19H,3-9,16,18H2,1-2H3
• InChIKey: PXFOBPAURZLHFS-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 52.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
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 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one?

The IUPAC name of 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one (CID 158096392) is 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one.

What is the SMILES notation for 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one?

The canonical SMILES for 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one is COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCCC2C.

What is the InChIKey of 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one?

The InChIKey is PXFOBPAURZLHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2S2/c1-19-7-6-9-23-27(26(34-28(19)23)18-22(32)8-4-3-5-16-33-2)29-31-24-17-21(10-11-25(24)35-29)20-12-14-30-15-13-20/h10-15,17,19H,3-9,16,18H2,1-2H3.

What are the key properties of 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one?

7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one has a molecular weight of 504.72 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one is sourced from PubChem (CID 158096392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).