(1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one

C28H26FN3O6S3 — CID 148596739

About (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one

(1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one (PubChem CID 148596739) has the molecular formula C28H26FN3O6S3 and a molecular weight of 615.73 g/mol. Its IUPAC name is (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one.

Molecular Properties

• Compound Name: (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one
• PubChem CID: 148596739
• Molecular Formula: C28H26FN3O6S3
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.10
• IUPAC Name: (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one
• SMILES: CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3C4C5C6C7C4C7C(C65)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
• InChI: InChI=1S/C28H26FN3O6S3/c1-40(35,36)7-6-11-9-39-27-25(11)41(37,38)31-26(30-27)22-24(33)21-19-15-13-14-16(19)18(14)20(17(13)15)23(21)32(28(22)34)8-10-2-4-12(29)5-3-10/h2-5,9,13-21,23,33H,6-8H2,1H3,(H,30,31)/t13?,14?,15?,16?,17?,18?,19?,20?,21-,23+/m1/s1
• InChIKey: NBSASTHRJNYLLW-GWKRPOFDSA-N
• XLogP: 2.82
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one?

The IUPAC name of (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one (CID 148596739) is (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one.

What is the SMILES notation for (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one?

The canonical SMILES for (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one is CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3C4C5C6C7C4C7C(C65)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.

What is the InChIKey of (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one?

The InChIKey is NBSASTHRJNYLLW-GWKRPOFDSA-N. The full InChI is InChI=1S/C28H26FN3O6S3/c1-40(35,36)7-6-11-9-39-27-25(11)41(37,38)31-26(30-27)22-24(33)21-19-15-13-14-16(19)18(14)20(17(13)15)23(21)32(28(22)34)8-10-2-4-12(29)5-3-10/h2-5,9,13-21,23,33H,6-8H2,1H3,(H,30,31)/t13?,14?,15?,16?,17?,18?,19?,20?,21-,23+/m1/s1.

What are the key properties of (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one?

(1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one has a molecular weight of 615.73 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one is sourced from PubChem (CID 148596739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).