2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone

C32H32Br2O8S2 — CID 161029245

IUPAC2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C2OCCO2)c1)c1cc(Br)ccc1CCO.OCCc1ccc(Br)cc1C(O)c1csc(C2OCCO2)c1
InChIInChI=1S/C16H17BrO4S.C16H15BrO4S/c2*17-12-2-1-10(3-4-18)13(8-12)15(19)11-7-14(22-9-11)16-20-5-6-21-16/h1-2,7-9,15-16,18-19H,3-6H2;1-2,7-9,16,18H,3-6H2
InChIKeyTZJQIYLIQHYCRR-UHFFFAOYSA-N
MW768.54 g/mol
LogP6.49
Rot. Bonds10

About 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone

2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone (PubChem CID 161029245) has the molecular formula C32H32Br2O8S2 and a molecular weight of 768.54 g/mol. Its IUPAC name is 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone
PubChem CID161029245
Molecular FormulaC32H32Br2O8S2
Molecular Weight768.54 g/mol
Exact Mass765.99
IUPAC Name2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C2OCCO2)c1)c1cc(Br)ccc1CCO.OCCc1ccc(Br)cc1C(O)c1csc(C2OCCO2)c1
InChIInChI=1S/C16H17BrO4S.C16H15BrO4S/c2*17-12-2-1-10(3-4-18)13(8-12)15(19)11-7-14(22-9-11)16-20-5-6-21-16/h1-2,7-9,15-16,18-19H,3-6H2;1-2,7-9,16,18H,3-6H2
InChIKeyTZJQIYLIQHYCRR-UHFFFAOYSA-N
XLogP6.49
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.54
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone with MolForge

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Related Compounds

N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2,3-dihydroxypropyl]acetamide
CID 170830247
2-[6-chloro-2-[[2-chloro-5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]-3-pyridinyl]ethanol
CID 129253733
lithium;4-bromo-2-ethylthiophene;2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorobenzaldehyde;carbanide;7-chloro-1-(5-ethylthiophen-3-yl)-1-methyl-3,4-dihydroisochromene;1-[5-chloro-2-(2-hydroxyethyl)phenyl]-1-(5-ethylthiophen-3-yl)ethanol;4-(7-chloro-1-methyl-3,4-dihydroisochromen-1-yl)thiophene-2-carbaldehyde;1-(5-chloro-2-propylphenyl)-1-(5-ethylthiophen-3-yl)ethanol;(5-chloro-2-propylphenyl)-(5-ethylthiophen-3-yl)methanol;(5-chloro-2-propylphenyl)-(5-ethylthiophen-3-yl)methanone;dioxomanganese;methane
CID 167559875
(4-bromophenyl)-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]methanone
CID 24723496
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(5-bromo-2-ethylphenyl)methanol
CID 134498429
(5-bromo-2-fluorophenyl)-(5-iodothiophen-3-yl)methanone
CID 115784588
(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methanol
CID 79684303
2-[3-(4-bromo-2-fluorophenyl)propyl]-1,3-dioxolane
CID 68574881
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
(4-bromo-2-chlorophenyl)-(5-methylthiophen-3-yl)methanone
CID 114976021
(3-bromophenyl)-[4-(1,3-dioxolan-2-yl)phenyl]methanone
CID 24726716
2-[5-bromo-2-(methoxymethyl)phenyl]ethanol
CID 117364057

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone?
The IUPAC name of 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone (CID 161029245) is 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone.
What is the SMILES notation for 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone?
The canonical SMILES for 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone is O=C(c1csc(C2OCCO2)c1)c1cc(Br)ccc1CCO.OCCc1ccc(Br)cc1C(O)c1csc(C2OCCO2)c1.
What is the InChIKey of 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone?
The InChIKey is TZJQIYLIQHYCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4S.C16H15BrO4S/c2*17-12-2-1-10(3-4-18)13(8-12)15(19)11-7-14(22-9-11)16-20-5-6-21-16/h1-2,7-9,15-16,18-19H,3-6H2;1-2,7-9,16,18H,3-6H2.
What are the key properties of 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone?
2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone has a molecular weight of 768.54 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 161029245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).