2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone

C18H19FN2O2S3 — CID 160869437

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone
SMILESCS(=O)c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)s1
InChIInChI=1S/C18H19FN2O2S3/c1-18(7-8-24-17(20)21-18)12-9-11(3-4-13(12)19)10-14(22)15-5-6-16(25-15)26(2)23/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21)/t18-,26?/m0/s1
InChIKeyYWXJOIIICZTGOY-MDYZWHIJSA-N
MW410.56 g/mol
LogP3.72
Rot. Bonds5

About 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone (PubChem CID 160869437) has the molecular formula C18H19FN2O2S3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone
PubChem CID160869437
Molecular FormulaC18H19FN2O2S3
Molecular Weight410.56 g/mol
Exact Mass410.06
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone
SMILESCS(=O)c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)s1
InChIInChI=1S/C18H19FN2O2S3/c1-18(7-8-24-17(20)21-18)12-9-11(3-4-13(12)19)10-14(22)15-5-6-16(25-15)26(2)23/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21)/t18-,26?/m0/s1
InChIKeyYWXJOIIICZTGOY-MDYZWHIJSA-N
XLogP3.72
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone with MolForge

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Related Compounds

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-methylthiophen-2-yl)ethanone
CID 159756762
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-thieno[2,3-b]pyridin-2-ylethanone
CID 159118012
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4,5-dimethylfuran-2-yl)ethanone
CID 159811650
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-(5-chloro-2H-pyrrol-3-yl)ethanone
CID 58057464
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride
CID 158234935
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(1-methylimidazol-2-yl)ethanone
CID 159079072
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone;methane
CID 161326096
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]ethanone
CID 148697918
1-[5-(4-aminobut-2-ynoxy)-2-pyridinyl]-2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]ethanone
CID 148827557

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone (CID 160869437) is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone is CS(=O)c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)s1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone?
The InChIKey is YWXJOIIICZTGOY-MDYZWHIJSA-N. The full InChI is InChI=1S/C18H19FN2O2S3/c1-18(7-8-24-17(20)21-18)12-9-11(3-4-13(12)19)10-14(22)15-5-6-16(25-15)26(2)23/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21)/t18-,26?/m0/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone has a molecular weight of 410.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone is sourced from PubChem (CID 160869437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).