4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H17BrN2O4S2 — CID 16801144

IUPAC4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccccc1N1C(=O)N(CC(=O)c2ccc(Br)s2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17BrN2O4S2/c1-2-14-7-3-4-8-15(14)24-21(26)23(13-17(25)18-11-12-20(22)29-18)16-9-5-6-10-19(16)30(24,27)28/h3-12H,2,13H2,1H3
InChIKeyVPQBFAQKHISBAE-UHFFFAOYSA-N
MW505.42 g/mol
LogP5.09
Rot. Bonds5

About 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 16801144) has the molecular formula C21H17BrN2O4S2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID16801144
Molecular FormulaC21H17BrN2O4S2
Molecular Weight505.42 g/mol
Exact Mass503.98
IUPAC Name4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccccc1N1C(=O)N(CC(=O)c2ccc(Br)s2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17BrN2O4S2/c1-2-14-7-3-4-8-15(14)24-21(26)23(13-17(25)18-11-12-20(22)29-18)16-9-5-6-10-19(16)30(24,27)28/h3-12H,2,13H2,1H3
InChIKeyVPQBFAQKHISBAE-UHFFFAOYSA-N
XLogP5.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 16801144) is 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1ccccc1N1C(=O)N(CC(=O)c2ccc(Br)s2)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is VPQBFAQKHISBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S2/c1-2-14-7-3-4-8-15(14)24-21(26)23(13-17(25)18-11-12-20(22)29-18)16-9-5-6-10-19(16)30(24,27)28/h3-12H,2,13H2,1H3.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 505.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16801144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).