2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one

C18H17ClFN3OS2 — CID 126634032

IUPAC2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one
SMILESCC1(C)SCC(c2sc(N3Cc4cc(F)ccc4C3=O)cc2Cl)N=C1N
InChIInChI=1S/C18H17ClFN3OS2/c1-18(2)17(21)22-13(8-25-18)15-12(19)6-14(26-15)23-7-9-5-10(20)3-4-11(9)16(23)24/h3-6,13H,7-8H2,1-2H3,(H2,21,22)
InChIKeyNWOIRLWNJHPBJV-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.62
Rot. Bonds2

About 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one

2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one (PubChem CID 126634032) has the molecular formula C18H17ClFN3OS2 and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one
PubChem CID126634032
Molecular FormulaC18H17ClFN3OS2
Molecular Weight409.94 g/mol
Exact Mass409.05
IUPAC Name2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one
SMILESCC1(C)SCC(c2sc(N3Cc4cc(F)ccc4C3=O)cc2Cl)N=C1N
InChIInChI=1S/C18H17ClFN3OS2/c1-18(2)17(21)22-13(8-25-18)15-12(19)6-14(26-15)23-7-9-5-10(20)3-4-11(9)16(23)24/h3-6,13H,7-8H2,1-2H3,(H2,21,22)
InChIKeyNWOIRLWNJHPBJV-UHFFFAOYSA-N
XLogP4.62
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one (CID 126634032) is 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one is CC1(C)SCC(c2sc(N3Cc4cc(F)ccc4C3=O)cc2Cl)N=C1N.
What is the InChIKey of 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one?
The InChIKey is NWOIRLWNJHPBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS2/c1-18(2)17(21)22-13(8-25-18)15-12(19)6-14(26-15)23-7-9-5-10(20)3-4-11(9)16(23)24/h3-6,13H,7-8H2,1-2H3,(H2,21,22).
What are the key properties of 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one?
2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one has a molecular weight of 409.94 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-5-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 126634032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).