dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate

C20H16Br2O4S2 — CID 58224375

IUPACdimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(C)c(-c2ccc(Br)s2)c(C(=O)OC)c(C)c1-c1ccc(Br)s1
InChIInChI=1S/C20H16Br2O4S2/c1-9-15(11-5-7-13(21)27-11)18(20(24)26-4)10(2)16(17(9)19(23)25-3)12-6-8-14(22)28-12/h5-8H,1-4H3
InChIKeyJAAWHULNEGQQJB-UHFFFAOYSA-N
MW544.29 g/mol
LogP6.86
Rot. Bonds4

About dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate

dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate (PubChem CID 58224375) has the molecular formula C20H16Br2O4S2 and a molecular weight of 544.29 g/mol. Its IUPAC name is dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate
PubChem CID58224375
Molecular FormulaC20H16Br2O4S2
Molecular Weight544.29 g/mol
Exact Mass541.89
IUPAC Namedimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(C)c(-c2ccc(Br)s2)c(C(=O)OC)c(C)c1-c1ccc(Br)s1
InChIInChI=1S/C20H16Br2O4S2/c1-9-15(11-5-7-13(21)27-11)18(20(24)26-4)10(2)16(17(9)19(23)25-3)12-6-8-14(22)28-12/h5-8H,1-4H3
InChIKeyJAAWHULNEGQQJB-UHFFFAOYSA-N
XLogP6.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.29
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate (CID 58224375) is dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate is COC(=O)c1c(C)c(-c2ccc(Br)s2)c(C(=O)OC)c(C)c1-c1ccc(Br)s1.
What is the InChIKey of dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
The InChIKey is JAAWHULNEGQQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2O4S2/c1-9-15(11-5-7-13(21)27-11)18(20(24)26-4)10(2)16(17(9)19(23)25-3)12-6-8-14(22)28-12/h5-8H,1-4H3.
What are the key properties of dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate has a molecular weight of 544.29 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(5-bromothiophen-2-yl)-3,6-dimethylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 58224375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).