3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C19H21NOS2 — CID 43024881

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 43024881) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
• PubChem CID: 43024881
• Molecular Formula: C19H21NOS2
• Molecular Weight: 343.52 g/mol
• Exact Mass: 343.11
• IUPAC Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
• SMILES: CC1CCc2sc(C(=O)N3CCCSc4ccccc43)cc2C1
• InChI: InChI=1S/C19H21NOS2/c1-13-7-8-16-14(11-13)12-18(23-16)19(21)20-9-4-10-22-17-6-3-2-5-15(17)20/h2-3,5-6,12-13H,4,7-11H2,1H3
• InChIKey: NEVNPRLPLOGSOB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 43024881) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CC1CCc2sc(C(=O)N3CCCSc4ccccc43)cc2C1.

What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

The InChIKey is NEVNPRLPLOGSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-13-7-8-16-14(11-13)12-18(23-16)19(21)20-9-4-10-22-17-6-3-2-5-15(17)20/h2-3,5-6,12-13H,4,7-11H2,1H3.

What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 343.52 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 43024881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).