(3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H23FN2O2S2 — CID 135222127

IUPAC(3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC(F)=Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H23FN2O2S2/c1-13(23)9-14-5-7-18-16(10-14)17-11-15(6-8-19(17)28-18)22(4)12-29(26,27)21(2,3)20(24)25-22/h5-11H,12H2,1-4H3,(H2,24,25)/t22-/m0/s1
InChIKeyUBIHEDFKWMJSSQ-QFIPXVFZSA-N
MW430.57 g/mol
LogP5.16
Rot. Bonds2

About (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135222127) has the molecular formula C22H23FN2O2S2 and a molecular weight of 430.57 g/mol. Its IUPAC name is (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135222127
Molecular FormulaC22H23FN2O2S2
Molecular Weight430.57 g/mol
Exact Mass430.12
IUPAC Name(3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC(F)=Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3c2c1
InChIInChI=1S/C22H23FN2O2S2/c1-13(23)9-14-5-7-18-16(10-14)17-11-15(6-8-19(17)28-18)22(4)12-29(26,27)21(2,3)20(24)25-22/h5-11H,12H2,1-4H3,(H2,24,25)/t22-/m0/s1
InChIKeyUBIHEDFKWMJSSQ-QFIPXVFZSA-N
XLogP5.16
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135222127) is (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC(F)=Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3c2c1.
What is the InChIKey of (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is UBIHEDFKWMJSSQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23FN2O2S2/c1-13(23)9-14-5-7-18-16(10-14)17-11-15(6-8-19(17)28-18)22(4)12-29(26,27)21(2,3)20(24)25-22/h5-11H,12H2,1-4H3,(H2,24,25)/t22-/m0/s1.
What are the key properties of (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 430.57 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[8-(2-fluoroprop-1-enyl)dibenzothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135222127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).