(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C15H13BrCl2FN3O3S2 — CID 135316782

IUPAC(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(Cl)c(Br)s2)NS1(=O)=O
InChIInChI=1S/C15H13BrCl2FN3O3S2/c1-22-12(15(23)20-7-2-3-10(19)8(17)4-7)6-11(21-27(22,24)25)13-5-9(18)14(16)26-13/h2-5,11-12,21H,6H2,1H3,(H,20,23)/t11-,12+/m1/s1
InChIKeyLCLHUTISJVUABM-NEPJUHHUSA-N
MW517.23 g/mol
LogP4.17
Rot. Bonds3

About (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316782) has the molecular formula C15H13BrCl2FN3O3S2 and a molecular weight of 517.23 g/mol. Its IUPAC name is (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135316782
Molecular FormulaC15H13BrCl2FN3O3S2
Molecular Weight517.23 g/mol
Exact Mass514.89
IUPAC Name(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(Cl)c(Br)s2)NS1(=O)=O
InChIInChI=1S/C15H13BrCl2FN3O3S2/c1-22-12(15(23)20-7-2-3-10(19)8(17)4-7)6-11(21-27(22,24)25)13-5-9(18)14(16)26-13/h2-5,11-12,21H,6H2,1H3,(H,20,23)/t11-,12+/m1/s1
InChIKeyLCLHUTISJVUABM-NEPJUHHUSA-N
XLogP4.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.23
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316786
(3R,5S)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(trideuteriomethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 153493251
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420219
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317126
(3S,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420052
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420249
(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317056
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316782) is (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(Cl)c(Br)s2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is LCLHUTISJVUABM-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H13BrCl2FN3O3S2/c1-22-12(15(23)20-7-2-3-10(19)8(17)4-7)6-11(21-27(22,24)25)13-5-9(18)14(16)26-13/h2-5,11-12,21H,6H2,1H3,(H,20,23)/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 517.23 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).