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

C18H17Cl2N3O2S2 — CID 90137871

IUPAC3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-5-chlorobenzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(Cl)cc(C#N)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17Cl2N3O2S2/c1-17(2)16(22)23-18(3,9-27(17,24)25)15-13(20)7-14(26-15)11-4-10(8-21)5-12(19)6-11/h4-7H,9H2,1-3H3,(H2,22,23)/t18-/m0/s1
InChIKeyGCYNZDJSEILSIV-SFHVURJKSA-N
MW442.39 g/mol
LogP4.37
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]-5-chlorobenzonitrile

3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-5-chlorobenzonitrile (PubChem CID 90137871) has the molecular formula C18H17Cl2N3O2S2 and a molecular weight of 442.39 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]-5-chlorobenzonitrile.

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]-5-chlorobenzonitrile
PubChem CID90137871
Molecular FormulaC18H17Cl2N3O2S2
Molecular Weight442.39 g/mol
Exact Mass441.01
IUPAC Name3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-5-chlorobenzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(Cl)cc(C#N)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H17Cl2N3O2S2/c1-17(2)16(22)23-18(3,9-27(17,24)25)15-13(20)7-14(26-15)11-4-10(8-21)5-12(19)6-11/h4-7H,9H2,1-3H3,(H2,22,23)/t18-/m0/s1
InChIKeyGCYNZDJSEILSIV-SFHVURJKSA-N
XLogP4.37
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.37
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]-5-chlorobenzonitrile with MolForge

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Related Compounds

(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532491
US9499502, 27bj-a
CID 89094909
(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095169
(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095170
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 89419832
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 89419863
5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137869
4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90137872
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
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
US9499502, 27bj-b
CID 90137895
US9499502, 27bm-a
CID 90137898

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]-5-chlorobenzonitrile?
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]-5-chlorobenzonitrile (CID 90137871) is 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-5-chlorobenzonitrile.
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]-5-chlorobenzonitrile?
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]-5-chlorobenzonitrile is CC1(C)C(N)=N[C@](C)(c2sc(-c3cc(Cl)cc(C#N)c3)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]-5-chlorobenzonitrile?
The InChIKey is GCYNZDJSEILSIV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2/c1-17(2)16(22)23-18(3,9-27(17,24)25)15-13(20)7-14(26-15)11-4-10(8-21)5-12(19)6-11/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]-5-chlorobenzonitrile?
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-5-chlorobenzonitrile has a molecular weight of 442.39 g/mol, XLogP of 4.37, 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]-5-chlorobenzonitrile is sourced from PubChem (CID 90137871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).