(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C17H24BrClN2O2S2 — CID 122705746

IUPAC(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)[C@](C)(CC2CCCCC2)C(N)=N1
InChIInChI=1S/C17H24BrClN2O2S2/c1-16(14-12(19)8-13(18)24-14)10-25(22,23)17(2,15(20)21-16)9-11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3,(H2,20,21)/t16-,17+/m0/s1
InChIKeyAEROYFWYXTZANM-DLBZAZTESA-N
MW467.88 g/mol
LogP4.89
Rot. Bonds3

About (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122705746) has the molecular formula C17H24BrClN2O2S2 and a molecular weight of 467.88 g/mol. Its IUPAC name is (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122705746
Molecular FormulaC17H24BrClN2O2S2
Molecular Weight467.88 g/mol
Exact Mass466.02
IUPAC Name(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)[C@](C)(CC2CCCCC2)C(N)=N1
InChIInChI=1S/C17H24BrClN2O2S2/c1-16(14-12(19)8-13(18)24-14)10-25(22,23)17(2,15(20)21-16)9-11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3,(H2,20,21)/t16-,17+/m0/s1
InChIKeyAEROYFWYXTZANM-DLBZAZTESA-N
XLogP4.89
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122705746) is (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)[C@](C)(CC2CCCCC2)C(N)=N1.
What is the InChIKey of (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is AEROYFWYXTZANM-DLBZAZTESA-N. The full InChI is InChI=1S/C17H24BrClN2O2S2/c1-16(14-12(19)8-13(18)24-14)10-25(22,23)17(2,15(20)21-16)9-11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3,(H2,20,21)/t16-,17+/m0/s1.
What are the key properties of (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 467.88 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122705746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).