[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C18H17BrO5S — CID 2626007

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1ccc(OC[C@H]2CCCO2)cc1
InChIInChI=1S/C18H17BrO5S/c19-17-8-7-16(25-17)15(20)11-24-18(21)12-3-5-13(6-4-12)23-10-14-2-1-9-22-14/h3-8,14H,1-2,9-11H2/t14-/m1/s1
InChIKeyRNOCDRLAZHWOJJ-CQSZACIVSA-N
MW425.30 g/mol
LogP4.11
Rot. Bonds7

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 2626007) has the molecular formula C18H17BrO5S and a molecular weight of 425.30 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID2626007
Molecular FormulaC18H17BrO5S
Molecular Weight425.30 g/mol
Exact Mass424.00
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(OCC(=O)c1ccc(Br)s1)c1ccc(OC[C@H]2CCCO2)cc1
InChIInChI=1S/C18H17BrO5S/c19-17-8-7-16(25-17)15(20)11-24-18(21)12-3-5-13(6-4-12)23-10-14-2-1-9-22-14/h3-8,14H,1-2,9-11H2/t14-/m1/s1
InChIKeyRNOCDRLAZHWOJJ-CQSZACIVSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 46481868
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2113657
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7488544
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7547261
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7488547
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445470
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 2626007) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is O=C(OCC(=O)c1ccc(Br)s1)c1ccc(OC[C@H]2CCCO2)cc1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is RNOCDRLAZHWOJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17BrO5S/c19-17-8-7-16(25-17)15(20)11-24-18(21)12-3-5-13(6-4-12)23-10-14-2-1-9-22-14/h3-8,14H,1-2,9-11H2/t14-/m1/s1.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 425.30 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 2626007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).