3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile

C18H18FN3O2S2 — CID 90137879

IUPAC3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H18FN3O2S2/c1-17(2)16(21)22-18(3,10-26(17,23)24)15-13(19)8-14(25-15)12-6-4-5-11(7-12)9-20/h4-8H,10H2,1-3H3,(H2,21,22)/t18-/m0/s1
InChIKeyYVKYWWUIVQDUMS-SFHVURJKSA-N
MW391.49 g/mol
LogP3.21
Rot. Bonds2

About 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile

3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile (PubChem CID 90137879) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
PubChem CID90137879
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC Name3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H18FN3O2S2/c1-17(2)16(21)22-18(3,10-26(17,23)24)15-13(19)8-14(25-15)12-6-4-5-11(7-12)9-20/h4-8H,10H2,1-3H3,(H2,21,22)/t18-/m0/s1
InChIKeyYVKYWWUIVQDUMS-SFHVURJKSA-N
XLogP3.21
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile with MolForge

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Related Compounds

CID 66563498
CID 66563498
CID 68111513
CID 68111513
CID 68111517
CID 68111517
CID 71532117
CID 71532117
CID 89094909
CID 89094909
CID 89095169
CID 89095169
CID 89095170
CID 89095170
CID 89095244
CID 89095244
CID 89419832
CID 89419832
CID 90137869
CID 90137869
CID 90137872
CID 90137872
CID 90137873
CID 90137873

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The IUPAC name of 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) is 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile is CC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3)cc2F)CS1(=O)=O.
What is the InChIKey of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
The InChIKey is YVKYWWUIVQDUMS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c1-17(2)16(21)22-18(3,10-26(17,23)24)15-13(19)8-14(25-15)12-6-4-5-11(7-12)9-20/h4-8H,10H2,1-3H3,(H2,21,22)/t18-/m0/s1.
What are the key properties of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile?
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile has a molecular weight of 391.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 90137879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).