4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol

C20H19BrN2O4S — CID 126842711

IUPAC4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol
SMILESCOc1cc(Br)c(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1O
InChIInChI=1S/C20H19BrN2O4S/c1-23(2)15-8-7-12-19-11(15)5-4-6-18(19)28(25,26)22-20(12)13-9-16(24)17(27-3)10-14(13)21/h4-10,20,22,24H,1-3H3
InChIKeyVNZHBHDYJMJRBP-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.76
Rot. Bonds3

About 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol

4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol (PubChem CID 126842711) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol
PubChem CID126842711
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Name4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol
SMILESCOc1cc(Br)c(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1O
InChIInChI=1S/C20H19BrN2O4S/c1-23(2)15-8-7-12-19-11(15)5-4-6-18(19)28(25,26)22-20(12)13-9-16(24)17(27-3)10-14(13)21/h4-10,20,22,24H,1-3H3
InChIKeyVNZHBHDYJMJRBP-UHFFFAOYSA-N
XLogP3.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol?
The IUPAC name of 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol (CID 126842711) is 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol.
What is the SMILES notation for 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol?
The canonical SMILES for 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol is COc1cc(Br)c(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1O.
What is the InChIKey of 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol?
The InChIKey is VNZHBHDYJMJRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-23(2)15-8-7-12-19-11(15)5-4-6-18(19)28(25,26)22-20(12)13-9-16(24)17(27-3)10-14(13)21/h4-10,20,22,24H,1-3H3.
What are the key properties of 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol?
4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol has a molecular weight of 463.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[8-(dimethylamino)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-yl]-2-methoxyphenol is sourced from PubChem (CID 126842711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).