(2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one

C29H32FN3O6S3 — CID 146747583

About (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one

(2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one (PubChem CID 146747583) has the molecular formula C29H32FN3O6S3 and a molecular weight of 633.79 g/mol. Its IUPAC name is (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one.

Molecular Properties

• Compound Name: (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one
• PubChem CID: 146747583
• Molecular Formula: C29H32FN3O6S3
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.14
• IUPAC Name: (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one
• SMILES: CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CC5CC(C4)CC(C5)C3N(Cc3ccc(F)cc3)C1=O)N2
• InChI: InChI=1S/C29H32FN3O6S3/c1-41(36,37)7-6-18-14-40-28-26(18)42(38,39)32-27(31-28)23-25(34)22-19-9-16-8-17(10-19)12-20(11-16)24(22)33(29(23)35)13-15-2-4-21(30)5-3-15/h2-5,14,16-17,19-20,22,24,34H,6-13H2,1H3,(H,31,32)
• InChIKey: RMHQARSHFGVPAK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one?

The IUPAC name of (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one (CID 146747583) is (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one.

What is the SMILES notation for (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one?

The canonical SMILES for (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one is CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3C4CC5CC(C4)CC(C5)C3N(Cc3ccc(F)cc3)C1=O)N2.

What is the InChIKey of (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one?

The InChIKey is RMHQARSHFGVPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6S3/c1-41(36,37)7-6-18-14-40-28-26(18)42(38,39)32-27(31-28)23-25(34)22-19-9-16-8-17(10-19)12-20(11-16)24(22)33(29(23)35)13-15-2-4-21(30)5-3-15/h2-5,14,16-17,19-20,22,24,34H,6-13H2,1H3,(H,31,32).

What are the key properties of (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one?

(2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one has a molecular weight of 633.79 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one is sourced from PubChem (CID 146747583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).