6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one

C14H10Br2O2S — CID 102846052

IUPAC6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one
SMILESCc1sc(C2CC(=O)c3cc(Br)ccc3O2)cc1Br
InChIInChI=1S/C14H10Br2O2S/c1-7-10(16)5-14(19-7)13-6-11(17)9-4-8(15)2-3-12(9)18-13/h2-5,13H,6H2,1H3
InChIKeyLGDNXNGJNLUITF-UHFFFAOYSA-N
MW402.11 g/mol
LogP5.29
Rot. Bonds1

About 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one

6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one (PubChem CID 102846052) has the molecular formula C14H10Br2O2S and a molecular weight of 402.11 g/mol. Its IUPAC name is 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one
PubChem CID102846052
Molecular FormulaC14H10Br2O2S
Molecular Weight402.11 g/mol
Exact Mass399.88
IUPAC Name6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one
SMILESCc1sc(C2CC(=O)c3cc(Br)ccc3O2)cc1Br
InChIInChI=1S/C14H10Br2O2S/c1-7-10(16)5-14(19-7)13-6-11(17)9-4-8(15)2-3-12(9)18-13/h2-5,13H,6H2,1H3
InChIKeyLGDNXNGJNLUITF-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.11
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one (CID 102846052) is 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one is Cc1sc(C2CC(=O)c3cc(Br)ccc3O2)cc1Br.
What is the InChIKey of 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one?
The InChIKey is LGDNXNGJNLUITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O2S/c1-7-10(16)5-14(19-7)13-6-11(17)9-4-8(15)2-3-12(9)18-13/h2-5,13H,6H2,1H3.
What are the key properties of 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one?
6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one has a molecular weight of 402.11 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 102846052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).