5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

C24H29N3O2S — CID 118756941

About 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 118756941) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

• Compound Name: 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• PubChem CID: 118756941
• Molecular Formula: C24H29N3O2S
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.20
• IUPAC Name: 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• SMILES: CCn1cc(CN2CCC(c3ccccc3OC)Sc3cc(OC)ccc32)c(C)n1
• InChI: InChI=1S/C24H29N3O2S/c1-5-27-16-18(17(2)25-27)15-26-13-12-23(20-8-6-7-9-22(20)29-4)30-24-14-19(28-3)10-11-21(24)26/h6-11,14,16,23H,5,12-13,15H2,1-4H3
• InChIKey: PLERNFPEVPWVGB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 39.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The IUPAC name of 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 118756941) is 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.

What is the SMILES notation for 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The canonical SMILES for 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is CCn1cc(CN2CCC(c3ccccc3OC)Sc3cc(OC)ccc32)c(C)n1.

What is the InChIKey of 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The InChIKey is PLERNFPEVPWVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-5-27-16-18(17(2)25-27)15-26-13-12-23(20-8-6-7-9-22(20)29-4)30-24-14-19(28-3)10-11-21(24)26/h6-11,14,16,23H,5,12-13,15H2,1-4H3.

What are the key properties of 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 423.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 118756941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).