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

C18H17ClFN3O2S2 — CID 90137873

IUPAC3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3F)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17ClFN3O2S2/c1-17(2)16(22)23-18(3,9-27(17,24)25)15-12(19)7-13(26-15)11-6-4-5-10(8-21)14(11)20/h4-7H,9H2,1-3H3,(H2,22,23)/t18-/m0/s1
InChIKeyPJNRJSZFYRJRHR-SFHVURJKSA-N
MW425.94 g/mol
LogP3.86
Rot. Bonds2

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

3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile (PubChem CID 90137873) has the molecular formula C18H17ClFN3O2S2 and a molecular weight of 425.94 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-chlorothiophen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
PubChem CID90137873
Molecular FormulaC18H17ClFN3O2S2
Molecular Weight425.94 g/mol
Exact Mass425.04
IUPAC Name3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3F)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17ClFN3O2S2/c1-17(2)16(22)23-18(3,9-27(17,24)25)15-12(19)7-13(26-15)11-6-4-5-10(8-21)14(11)20/h4-7H,9H2,1-3H3,(H2,22,23)/t18-/m0/s1
InChIKeyPJNRJSZFYRJRHR-SFHVURJKSA-N
XLogP3.86
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 53.86
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-chlorothiophen-2-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-chlorothiophen-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile (CID 90137873) is 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile.
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-chlorothiophen-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile is CC1(C)C(N)=N[C@](C)(c2sc(-c3cccc(C#N)c3F)cc2Cl)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-chlorothiophen-2-yl]-2-fluorobenzonitrile?
The InChIKey is PJNRJSZFYRJRHR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S2/c1-17(2)16(22)23-18(3,9-27(17,24)25)15-12(19)7-13(26-15)11-6-4-5-10(8-21)14(11)20/h4-7H,9H2,1-3H3,(H2,22,23)/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-chlorothiophen-2-yl]-2-fluorobenzonitrile?
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile has a molecular weight of 425.94 g/mol, XLogP of 3.86, 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-chlorothiophen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 90137873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).