4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one

C22H21FN4O3S2 — CID 123549446

IUPAC4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one
SMILESCN1C(N)=NC(C)(c2sc3c(-c4ccc(C5CC(=O)N5)cc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C22H21FN4O3S2/c1-22(11-32(29,30)27(2)21(24)26-22)20-18(23)15-5-3-4-14(19(15)31-20)12-6-8-13(9-7-12)16-10-17(28)25-16/h3-9,16H,10-11H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyXEVRRLFIUKBQIP-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.07
Rot. Bonds3

About 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one

4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one (PubChem CID 123549446) has the molecular formula C22H21FN4O3S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one
PubChem CID123549446
Molecular FormulaC22H21FN4O3S2
Molecular Weight472.57 g/mol
Exact Mass472.10
IUPAC Name4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one
SMILESCN1C(N)=NC(C)(c2sc3c(-c4ccc(C5CC(=O)N5)cc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C22H21FN4O3S2/c1-22(11-32(29,30)27(2)21(24)26-22)20-18(23)15-5-3-4-14(19(15)31-20)12-6-8-13(9-7-12)16-10-17(28)25-16/h3-9,16H,10-11H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyXEVRRLFIUKBQIP-UHFFFAOYSA-N
XLogP3.07
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one?
The IUPAC name of 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one (CID 123549446) is 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one.
What is the SMILES notation for 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one?
The canonical SMILES for 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one is CN1C(N)=NC(C)(c2sc3c(-c4ccc(C5CC(=O)N5)cc4)cccc3c2F)CS1(=O)=O.
What is the InChIKey of 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one?
The InChIKey is XEVRRLFIUKBQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S2/c1-22(11-32(29,30)27(2)21(24)26-22)20-18(23)15-5-3-4-14(19(15)31-20)12-6-8-13(9-7-12)16-10-17(28)25-16/h3-9,16H,10-11H2,1-2H3,(H2,24,26)(H,25,28).
What are the key properties of 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one?
4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one has a molecular weight of 472.57 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one is sourced from PubChem (CID 123549446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).