3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol

C29H33FO4S2 — CID 175484339

About 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol

3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol (PubChem CID 175484339) has the molecular formula C29H33FO4S2 and a molecular weight of 528.71 g/mol. Its IUPAC name is 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol.

Molecular Properties

• Compound Name: 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol
• PubChem CID: 175484339
• Molecular Formula: C29H33FO4S2
• Molecular Weight: 528.71 g/mol
• Exact Mass: 528.18
• IUPAC Name: 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol
• SMILES: CCCCC1CC(c2ccc(F)cc2)c2cc(SC)c(O)cc2S(=O)(=O)C1Cc1ccc(OC)cc1
• InChI: InChI=1S/C29H33FO4S2/c1-4-5-6-21-16-24(20-9-11-22(30)12-10-20)25-17-27(35-3)26(31)18-29(25)36(32,33)28(21)15-19-7-13-23(34-2)14-8-19/h7-14,17-18,21,24,28,31H,4-6,15-16H2,1-3H3
• InChIKey: QRQUMXPDPUTHIH-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.71
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol?

The IUPAC name of 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol (CID 175484339) is 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol.

What is the SMILES notation for 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol?

The canonical SMILES for 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol is CCCCC1CC(c2ccc(F)cc2)c2cc(SC)c(O)cc2S(=O)(=O)C1Cc1ccc(OC)cc1.

What is the InChIKey of 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol?

The InChIKey is QRQUMXPDPUTHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO4S2/c1-4-5-6-21-16-24(20-9-11-22(30)12-10-20)25-17-27(35-3)26(31)18-29(25)36(32,33)28(21)15-19-7-13-23(34-2)14-8-19/h7-14,17-18,21,24,28,31H,4-6,15-16H2,1-3H3.

What are the key properties of 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol?

3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol has a molecular weight of 528.71 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfanyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-8-ol is sourced from PubChem (CID 175484339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).