(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C22H23FN6O2S2 — CID 134480301

IUPAC(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1NC=CN1c1ccc(-c2cccc3c(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)cc1
InChIInChI=1S/C22H23FN6O2S2/c1-22(13-33(30,31)27(2)21(24)26-22)20-18(23)17-6-4-5-16(19(17)32-20)14-7-9-15(10-8-14)29-12-11-25-28(29)3/h4-12,25H,13H2,1-3H3,(H2,24,26)/t22-/m0/s1
InChIKeyKQWSRNXIISSDJL-QFIPXVFZSA-N
MW486.60 g/mol
LogP3.16
Rot. Bonds3

About (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 134480301) has the molecular formula C22H23FN6O2S2 and a molecular weight of 486.60 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID134480301
Molecular FormulaC22H23FN6O2S2
Molecular Weight486.60 g/mol
Exact Mass486.13
IUPAC Name(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1NC=CN1c1ccc(-c2cccc3c(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)cc1
InChIInChI=1S/C22H23FN6O2S2/c1-22(13-33(30,31)27(2)21(24)26-22)20-18(23)17-6-4-5-16(19(17)32-20)14-7-9-15(10-8-14)29-12-11-25-28(29)3/h4-12,25H,13H2,1-3H3,(H2,24,26)/t22-/m0/s1
InChIKeyKQWSRNXIISSDJL-QFIPXVFZSA-N
XLogP3.16
TPSA94.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 134480301) is (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1NC=CN1c1ccc(-c2cccc3c(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)sc23)cc1.
What is the InChIKey of (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is KQWSRNXIISSDJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23FN6O2S2/c1-22(13-33(30,31)27(2)21(24)26-22)20-18(23)17-6-4-5-16(19(17)32-20)14-7-9-15(10-8-14)29-12-11-25-28(29)3/h4-12,25H,13H2,1-3H3,(H2,24,26)/t22-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 486.60 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 134480301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).