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

C23H27N2O2S2+ — CID 158151693

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

1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one (PubChem CID 158151693) has the molecular formula C23H27N2O2S2+ and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
• PubChem CID: 158151693
• Molecular Formula: C23H27N2O2S2+
• Molecular Weight: 427.62 g/mol
• Exact Mass: 427.15
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
• SMILES: [CH2+]OCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)NC2
• InChI: InChI=1S/C23H27N2O2S2/c1-15-12-17-21(14-24-15)28-20(13-16(26)8-4-3-7-11-27-2)22(17)23-25-18-9-5-6-10-19(18)29-23/h5-6,9-10,15,24H,2-4,7-8,11-14H2,1H3/q+1
• InChIKey: CYGPVXRCAAMHRQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one (CID 158151693) is 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one.

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

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one is [CH2+]OCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CC(C)NC2.

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

The InChIKey is CYGPVXRCAAMHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O2S2/c1-15-12-17-21(14-24-15)28-20(13-16(26)8-4-3-7-11-27-2)22(17)23-25-18-9-5-6-10-19(18)29-23/h5-6,9-10,15,24H,2-4,7-8,11-14H2,1H3/q+1.

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

1-[3-(1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one has a molecular weight of 427.62 g/mol, XLogP of 5.54, 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)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one is sourced from PubChem (CID 158151693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).