(5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone

C14H11BrF2O2S — CID 122652953

IUPAC(5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone
SMILESCCOc1ccc(F)c(C(=O)c2cc(C)c(Br)s2)c1F
InChIInChI=1S/C14H11BrF2O2S/c1-3-19-9-5-4-8(16)11(12(9)17)13(18)10-6-7(2)14(15)20-10/h4-6H,3H2,1-2H3
InChIKeyDQXPSHIVEUWQNU-UHFFFAOYSA-N
MW361.21 g/mol
LogP4.73
Rot. Bonds4

About (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone

(5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone (PubChem CID 122652953) has the molecular formula C14H11BrF2O2S and a molecular weight of 361.21 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone
PubChem CID122652953
Molecular FormulaC14H11BrF2O2S
Molecular Weight361.21 g/mol
Exact Mass359.96
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone
SMILESCCOc1ccc(F)c(C(=O)c2cc(C)c(Br)s2)c1F
InChIInChI=1S/C14H11BrF2O2S/c1-3-19-9-5-4-8(16)11(12(9)17)13(18)10-6-7(2)14(15)20-10/h4-6H,3H2,1-2H3
InChIKeyDQXPSHIVEUWQNU-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 44543407
CID 44543407
CID 122652904
CID 122652904
CID 2740073
CID 2740073
CID 44541230
CID 44541230
CID 44543403
CID 44543403
CID 2640714
CID 2640714
CID 17391266
CID 17391266
CID 162643273
CID 162643273
CID 56928870
CID 56928870
CID 177901320
CID 177901320
CID 3587169
CID 3587169
CID 8833214
CID 8833214

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone (CID 122652953) is (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone is CCOc1ccc(F)c(C(=O)c2cc(C)c(Br)s2)c1F.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
The InChIKey is DQXPSHIVEUWQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2O2S/c1-3-19-9-5-4-8(16)11(12(9)17)13(18)10-6-7(2)14(15)20-10/h4-6H,3H2,1-2H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone?
(5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone has a molecular weight of 361.21 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(3-ethoxy-2,6-difluorophenyl)methanone is sourced from PubChem (CID 122652953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).