2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol

C13H9BrCl2O2S — CID 102845967

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CC(c2cc(Br)c(Cl)s2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H9BrCl2O2S/c14-8-4-12(19-13(8)16)11-5-9(17)7-3-6(15)1-2-10(7)18-11/h1-4,9,11,17H,5H2
InChIKeyIWBOQSWZXCSJAH-UHFFFAOYSA-N
MW380.09 g/mol
LogP5.37
Rot. Bonds1

About 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol

2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol (PubChem CID 102845967) has the molecular formula C13H9BrCl2O2S and a molecular weight of 380.09 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol
PubChem CID102845967
Molecular FormulaC13H9BrCl2O2S
Molecular Weight380.09 g/mol
Exact Mass377.89
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CC(c2cc(Br)c(Cl)s2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H9BrCl2O2S/c14-8-4-12(19-13(8)16)11-5-9(17)7-3-6(15)1-2-10(7)18-11/h1-4,9,11,17H,5H2
InChIKeyIWBOQSWZXCSJAH-UHFFFAOYSA-N
XLogP5.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.09
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol (CID 102845967) is 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol is OC1CC(c2cc(Br)c(Cl)s2)Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is IWBOQSWZXCSJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2O2S/c14-8-4-12(19-13(8)16)11-5-9(17)7-3-6(15)1-2-10(7)18-11/h1-4,9,11,17H,5H2.
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol?
2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 380.09 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-6-chloro-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 102845967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).