methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate

C19H16Br2O2S2 — CID 90139356

IUPACmethyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate
SMILESCCc1cc(Br)sc1-c1cccc(-c2sc(Br)cc2CC(=O)OC)c1
InChIInChI=1S/C19H16Br2O2S2/c1-3-11-8-15(20)24-18(11)12-5-4-6-13(7-12)19-14(9-16(21)25-19)10-17(22)23-2/h4-9H,3,10H2,1-2H3
InChIKeySCBMWKKFUCOBBO-UHFFFAOYSA-N
MW500.28 g/mol
LogP6.95
Rot. Bonds5

About methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate

methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate (PubChem CID 90139356) has the molecular formula C19H16Br2O2S2 and a molecular weight of 500.28 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate
PubChem CID90139356
Molecular FormulaC19H16Br2O2S2
Molecular Weight500.28 g/mol
Exact Mass497.90
IUPAC Namemethyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate
SMILESCCc1cc(Br)sc1-c1cccc(-c2sc(Br)cc2CC(=O)OC)c1
InChIInChI=1S/C19H16Br2O2S2/c1-3-11-8-15(20)24-18(11)12-5-4-6-13(7-12)19-14(9-16(21)25-19)10-17(22)23-2/h4-9H,3,10H2,1-2H3
InChIKeySCBMWKKFUCOBBO-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.28
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate (CID 90139356) is methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate is CCc1cc(Br)sc1-c1cccc(-c2sc(Br)cc2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate?
The InChIKey is SCBMWKKFUCOBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O2S2/c1-3-11-8-15(20)24-18(11)12-5-4-6-13(7-12)19-14(9-16(21)25-19)10-17(22)23-2/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate?
methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate has a molecular weight of 500.28 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate is sourced from PubChem (CID 90139356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).