(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone

C14H12Br2O2S — CID 80536132

IUPAC(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone
SMILESCCOc1ccc(C)cc1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2O2S/c1-3-18-11-5-4-8(2)6-9(11)13(17)12-7-10(15)14(16)19-12/h4-7H,3H2,1-2H3
InChIKeyNPWYPWVIJKHWAQ-UHFFFAOYSA-N
MW404.12 g/mol
LogP5.21
Rot. Bonds4

About (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone

(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone (PubChem CID 80536132) has the molecular formula C14H12Br2O2S and a molecular weight of 404.12 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone
PubChem CID80536132
Molecular FormulaC14H12Br2O2S
Molecular Weight404.12 g/mol
Exact Mass401.89
IUPAC Name(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone
SMILESCCOc1ccc(C)cc1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H12Br2O2S/c1-3-18-11-5-4-8(2)6-9(11)13(17)12-7-10(15)14(16)19-12/h4-7H,3H2,1-2H3
InChIKeyNPWYPWVIJKHWAQ-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.12
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496583
(2-bromo-5-methylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 81110926
(2,5-dimethylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496404
(4,5-dibromothiophen-2-yl)-(5-iodo-2-methoxyphenyl)methanone
CID 80536150
(4,5-dibromothiophen-2-yl)-(4-ethoxy-1H-indol-3-yl)methanone
CID 83164049
(5-chlorofuran-2-yl)-(2-ethoxy-5-methylphenyl)methanone
CID 106683820
(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone
CID 79976793
(3-bromo-4-ethoxyphenyl)-(2,5-dimethylphenyl)methanone
CID 104656758
4,5-dibromo-N-(4-methyl-2-propoxyphenyl)thiophene-2-carboxamide
CID 80534122
(3-chloro-2-methylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 107096172
(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanamine
CID 80536380
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone (CID 80536132) is (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone is CCOc1ccc(C)cc1C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone?
The InChIKey is NPWYPWVIJKHWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O2S/c1-3-18-11-5-4-8(2)6-9(11)13(17)12-7-10(15)14(16)19-12/h4-7H,3H2,1-2H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone?
(4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone has a molecular weight of 404.12 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone is sourced from PubChem (CID 80536132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).