5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide

C21H17BrClF2N3O2S2 — CID 142419962

IUPAC5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3ccc(Br)c(F)c3)cs2)NS1=O
InChIInChI=1S/C21H17BrClF2N3O2S2/c1-28-19(21(29)26-13-3-5-16(24)15(23)8-13)9-18(27-32(28)30)20-7-12(10-31-20)11-2-4-14(22)17(25)6-11/h2-8,10,18-19,27H,9H2,1H3,(H,26,29)
InChIKeyIRUTTYWHBRRJDR-UHFFFAOYSA-N
MW560.87 g/mol
LogP5.66
Rot. Bonds4

About 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide

5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142419962) has the molecular formula C21H17BrClF2N3O2S2 and a molecular weight of 560.87 g/mol. Its IUPAC name is 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142419962
Molecular FormulaC21H17BrClF2N3O2S2
Molecular Weight560.87 g/mol
Exact Mass558.96
IUPAC Name5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3ccc(Br)c(F)c3)cs2)NS1=O
InChIInChI=1S/C21H17BrClF2N3O2S2/c1-28-19(21(29)26-13-3-5-16(24)15(23)8-13)9-18(27-32(28)30)20-7-12(10-31-20)11-2-4-14(22)17(25)6-11/h2-8,10,18-19,27H,9H2,1H3,(H,26,29)
InChIKeyIRUTTYWHBRRJDR-UHFFFAOYSA-N
XLogP5.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-(5-fluorothiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420083
(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
5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570307
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316912
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316911
(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
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146620410
(5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619273
N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316794
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317480

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide (CID 142419962) is 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3ccc(Br)c(F)c3)cs2)NS1=O.
What is the InChIKey of 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is IRUTTYWHBRRJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClF2N3O2S2/c1-28-19(21(29)26-13-3-5-16(24)15(23)8-13)9-18(27-32(28)30)20-7-12(10-31-20)11-2-4-14(22)17(25)6-11/h2-8,10,18-19,27H,9H2,1H3,(H,26,29).
What are the key properties of 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 560.87 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).