2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone

C22H18BrFN2O2S — CID 58377022

IUPAC2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C22H18BrFN2O2S/c1-12-15-11-14(23)4-6-19(15)28-20(12)18(27)10-13-3-5-17(24)16(9-13)22(2)7-8-29-21(25)26-22/h3-9,11H,10H2,1-2H3,(H2,25,26)/t22-/m0/s1
InChIKeyWEJRXYOTSRCFBF-QFIPXVFZSA-N
MW473.37 g/mol
LogP5.86
Rot. Bonds4

About 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone

2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone (PubChem CID 58377022) has the molecular formula C22H18BrFN2O2S and a molecular weight of 473.37 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone
PubChem CID58377022
Molecular FormulaC22H18BrFN2O2S
Molecular Weight473.37 g/mol
Exact Mass472.03
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C22H18BrFN2O2S/c1-12-15-11-14(23)4-6-19(15)28-20(12)18(27)10-13-3-5-17(24)16(9-13)22(2)7-8-29-21(25)26-22/h3-9,11H,10H2,1-2H3,(H2,25,26)/t22-/m0/s1
InChIKeyWEJRXYOTSRCFBF-QFIPXVFZSA-N
XLogP5.86
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone (CID 58377022) is 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone is Cc1c(C(=O)Cc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)oc2ccc(Br)cc12.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone?
The InChIKey is WEJRXYOTSRCFBF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18BrFN2O2S/c1-12-15-11-14(23)4-6-19(15)28-20(12)18(27)10-13-3-5-17(24)16(9-13)22(2)7-8-29-21(25)26-22/h3-9,11H,10H2,1-2H3,(H2,25,26)/t22-/m0/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone has a molecular weight of 473.37 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 58377022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).