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

C15H14BrClFN3O3S2 — CID 142420326

IUPAC(3S,5R)-5-(4-bromothiophen-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(Br)cs2)NS1(=O)=O
InChIInChI=1S/C15H14BrClFN3O3S2/c1-21-13(15(22)19-9-2-3-11(18)10(17)5-9)6-12(20-26(21,23)24)14-4-8(16)7-25-14/h2-5,7,12-13,20H,6H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyAMRPUKGUTYUMNL-OLZOCXBDSA-N
MW482.78 g/mol
LogP3.52
Rot. Bonds3

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

(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420326) has the molecular formula C15H14BrClFN3O3S2 and a molecular weight of 482.78 g/mol. Its IUPAC name is (3S,5R)-5-(4-bromothiophen-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-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420326
Molecular FormulaC15H14BrClFN3O3S2
Molecular Weight482.78 g/mol
Exact Mass480.93
IUPAC Name(3S,5R)-5-(4-bromothiophen-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(Br)cs2)NS1(=O)=O
InChIInChI=1S/C15H14BrClFN3O3S2/c1-21-13(15(22)19-9-2-3-11(18)10(17)5-9)6-12(20-26(21,23)24)14-4-8(16)7-25-14/h2-5,7,12-13,20H,6H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyAMRPUKGUTYUMNL-OLZOCXBDSA-N
XLogP3.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.78
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-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-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316782
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
(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
(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
(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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(4-bromothiophen-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-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 142420326) is (3S,5R)-5-(4-bromothiophen-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-(4-bromothiophen-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-(4-bromothiophen-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(Br)cs2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is AMRPUKGUTYUMNL-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H14BrClFN3O3S2/c1-21-13(15(22)19-9-2-3-11(18)10(17)5-9)6-12(20-26(21,23)24)14-4-8(16)7-25-14/h2-5,7,12-13,20H,6H2,1H3,(H,19,22)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 482.78 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).