6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one

C21H12Br2O5S2 — CID 67007186

IUPAC6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)c3cc4cc(Br)cc(OC)c4sc3=O)c(=O)sc12
InChIInChI=1S/C21H12Br2O5S2/c1-27-15-7-11(22)3-9-5-13(20(25)29-18(9)15)17(24)14-6-10-4-12(23)8-16(28-2)19(10)30-21(14)26/h3-8H,1-2H3
InChIKeyHXEUSQFRYPBZJS-UHFFFAOYSA-N
MW568.26 g/mol
LogP5.61
Rot. Bonds4

About 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one

6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one (PubChem CID 67007186) has the molecular formula C21H12Br2O5S2 and a molecular weight of 568.26 g/mol. Its IUPAC name is 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one
PubChem CID67007186
Molecular FormulaC21H12Br2O5S2
Molecular Weight568.26 g/mol
Exact Mass565.85
IUPAC Name6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)c3cc4cc(Br)cc(OC)c4sc3=O)c(=O)sc12
InChIInChI=1S/C21H12Br2O5S2/c1-27-15-7-11(22)3-9-5-13(20(25)29-18(9)15)17(24)14-6-10-4-12(23)8-16(28-2)19(10)30-21(14)26/h3-8H,1-2H3
InChIKeyHXEUSQFRYPBZJS-UHFFFAOYSA-N
XLogP5.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.26
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one
CID 87235201
7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007897
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526
7-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 23532368
(4-bromo-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methanone
CID 113295986
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
(4-bromo-2-methoxyphenyl)-(7-fluoro-1-benzofuran-2-yl)methanone
CID 115810045
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione
CID 67008930
(5-bromo-1-benzofuran-2-yl)-(2-methoxy-5-methylphenyl)methanone
CID 29076010
(4-bromo-2-methoxyphenyl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 115797925

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one?
The IUPAC name of 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one (CID 67007186) is 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one.
What is the SMILES notation for 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one?
The canonical SMILES for 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one is COc1cc(Br)cc2cc(C(=O)c3cc4cc(Br)cc(OC)c4sc3=O)c(=O)sc12.
What is the InChIKey of 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one?
The InChIKey is HXEUSQFRYPBZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2O5S2/c1-27-15-7-11(22)3-9-5-13(20(25)29-18(9)15)17(24)14-6-10-4-12(23)8-16(28-2)19(10)30-21(14)26/h3-8H,1-2H3.
What are the key properties of 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one?
6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one has a molecular weight of 568.26 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-bromo-8-methoxy-2-oxothiochromene-3-carbonyl)-8-methoxythiochromen-2-one is sourced from PubChem (CID 67007186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).