(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C19H19FN4O2S2 — CID 146813559

IUPAC(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(C4=NCC=C4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H19FN4O2S2/c1-19(11-28(25,26)24(2)18(21)23-19)17-14(20)10-16(27-17)13-6-3-5-12(9-13)15-7-4-8-22-15/h3-7,9-10H,8,11H2,1-2H3,(H2,21,23)/t19-/m0/s1
InChIKeySAQHAIXVGSJLBE-IBGZPJMESA-N
MW418.52 g/mol
LogP2.72
Rot. Bonds3

About (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 146813559) has the molecular formula C19H19FN4O2S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID146813559
Molecular FormulaC19H19FN4O2S2
Molecular Weight418.52 g/mol
Exact Mass418.09
IUPAC Name(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(C4=NCC=C4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H19FN4O2S2/c1-19(11-28(25,26)24(2)18(21)23-19)17-14(20)10-16(27-17)13-6-3-5-12(9-13)15-7-4-8-22-15/h3-7,9-10H,8,11H2,1-2H3,(H2,21,23)/t19-/m0/s1
InChIKeySAQHAIXVGSJLBE-IBGZPJMESA-N
XLogP2.72
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 68111513
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile
CID 68111517
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
CID 90137879
US11021493, Example 256
CID 135125718
5-(4-fluorophenyl)-4-methyl-3-[(2-thienylmethyl)amino]-1H-1lambda-isothiazole-1,1-dione
CID 135735946
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile
CID 51352057
(5S)-5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352100
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-(trifluoromethyl)thiophen-2-yl]benzonitrile
CID 68111554
5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-methylthiophen-2-yl]-2-fluorobenzonitrile
CID 68111831
(5S)-5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111833
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-methylthiophen-2-yl]-5-fluorobenzonitrile
CID 68111879
(5S)-2,5-dimethyl-1,1-dioxo-5-[5-(3-prop-1-ynyl-2,3-dihydropyridin-5-yl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine
CID 68363940

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 146813559) is (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-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-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3cccc(C4=NCC=C4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is SAQHAIXVGSJLBE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19FN4O2S2/c1-19(11-28(25,26)24(2)18(21)23-19)17-14(20)10-16(27-17)13-6-3-5-12(9-13)15-7-4-8-22-15/h3-7,9-10H,8,11H2,1-2H3,(H2,21,23)/t19-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 418.52 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 146813559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).