4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one

C45H44F3N3O9S3 — CID 161361547

About 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one

4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (PubChem CID 161361547) has the molecular formula C45H44F3N3O9S3 and a molecular weight of 924.05 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
• PubChem CID: 161361547
• Molecular Formula: C45H44F3N3O9S3
• Molecular Weight: 924.05 g/mol
• Exact Mass: 923.22
• IUPAC Name: 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
• SMILES: Cc1cc(O)c(C2=NCCSC(C)C2)c(=O)o1.Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(C)C2)c(=O)o1.Cc1cc(O)c(C2=Nc3ccccc3SC(C)C2)c(=O)o1
• InChI: InChI=1S/C17H14F3NO3S.C16H15NO3S.C12H15NO3S/c1-8-5-13(22)15(16(23)24-8)12-6-9(2)25-14-4-3-10(17(18,19)20)7-11(14)21-12;1-9-7-13(18)15(16(19)20-9)12-8-10(2)21-14-6-4-3-5-11(14)17-12;1-7-5-10(14)11(12(15)16-7)9-6-8(2)17-4-3-13-9/h3-5,7,9,22H,6H2,1-2H3;3-7,10,18H,8H2,1-2H3;5,8,14H,3-4,6H2,1-2H3
• InChIKey: VPGAERCARRXNIB-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 188.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.05
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?

The IUPAC name of 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (CID 161361547) is 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.

What is the SMILES notation for 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?

The canonical SMILES for 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is Cc1cc(O)c(C2=NCCSC(C)C2)c(=O)o1.Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(C)C2)c(=O)o1.Cc1cc(O)c(C2=Nc3ccccc3SC(C)C2)c(=O)o1.

What is the InChIKey of 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?

The InChIKey is VPGAERCARRXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S.C16H15NO3S.C12H15NO3S/c1-8-5-13(22)15(16(23)24-8)12-6-9(2)25-14-4-3-10(17(18,19)20)7-11(14)21-12;1-9-7-13(18)15(16(19)20-9)12-8-10(2)21-14-6-4-3-5-11(14)17-12;1-7-5-10(14)11(12(15)16-7)9-6-8(2)17-4-3-13-9/h3-5,7,9,22H,6H2,1-2H3;3-7,10,18H,8H2,1-2H3;5,8,14H,3-4,6H2,1-2H3.

What are the key properties of 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?

4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one has a molecular weight of 924.05 g/mol, XLogP of 10.30, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 161361547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).