1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one

C29H35N3O2S2 — CID 158824477

About 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one

1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one (PubChem CID 158824477) has the molecular formula C29H35N3O2S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one.

Molecular Properties

• Compound Name: 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one
• PubChem CID: 158824477
• Molecular Formula: C29H35N3O2S2
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.22
• IUPAC Name: 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one
• SMILES: COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CC(C)CC2C
• InChI: InChI=1S/C29H35N3O2S2/c1-18-12-19(2)28-23(13-18)27(26(35-28)15-22(33)8-6-5-7-11-34-4)29-31-24-14-20(9-10-25(24)36-29)21-16-30-32(3)17-21/h9-10,14,16-19H,5-8,11-13,15H2,1-4H3
• InChIKey: XPFRPCJVAPSTDB-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one?

The IUPAC name of 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one (CID 158824477) is 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one.

What is the SMILES notation for 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one?

The canonical SMILES for 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one is COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CC(C)CC2C.

What is the InChIKey of 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one?

The InChIKey is XPFRPCJVAPSTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S2/c1-18-12-19(2)28-23(13-18)27(26(35-28)15-22(33)8-6-5-7-11-34-4)29-31-24-14-20(9-10-25(24)36-29)21-16-30-32(3)17-21/h9-10,14,16-19H,5-8,11-13,15H2,1-4H3.

What are the key properties of 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one?

1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one has a molecular weight of 521.75 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxyheptan-2-one is sourced from PubChem (CID 158824477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).