(2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol

C14H12Br2O4S — CID 126515394

IUPAC(2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol
SMILESC=C/C(Br)=C(\O)C(O)c1ccc(C(O)c2occc2Br)s1
InChIInChI=1S/C14H12Br2O4S/c1-2-7(15)11(17)12(18)9-3-4-10(21-9)13(19)14-8(16)5-6-20-14/h2-6,12-13,17-19H,1H2/b11-7+
InChIKeyMNYBXCIPSBEGFB-YRNVUSSQSA-N
MW436.12 g/mol
LogP4.57
Rot. Bonds5

About (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol

(2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol (PubChem CID 126515394) has the molecular formula C14H12Br2O4S and a molecular weight of 436.12 g/mol. Its IUPAC name is (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol.

Molecular Properties

Compound Name(2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol
PubChem CID126515394
Molecular FormulaC14H12Br2O4S
Molecular Weight436.12 g/mol
Exact Mass433.88
IUPAC Name(2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol
SMILESC=C/C(Br)=C(\O)C(O)c1ccc(C(O)c2occc2Br)s1
InChIInChI=1S/C14H12Br2O4S/c1-2-7(15)11(17)12(18)9-3-4-10(21-9)13(19)14-8(16)5-6-20-14/h2-6,12-13,17-19H,1H2/b11-7+
InChIKeyMNYBXCIPSBEGFB-YRNVUSSQSA-N
XLogP4.57
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.12
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3-bromofuran-2-yl)-(4,5-dibromothiophen-2-yl)methanol
CID 115800624
(3-bromofuran-2-yl)-(thiadiazol-5-yl)methanol
CID 105099526
2-[(5-bromothiophen-2-yl)-hydroxymethyl]furan-3-carboxylic acid
CID 107432083
(5-bromothiophen-2-yl)-(3-methylfuran-2-yl)methanol
CID 61081936
2-[(3-bromofuran-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432708
(3-bromofuran-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 114554058
(4,5-dibromothiophen-2-yl)-(3-methylfuran-2-yl)methanol
CID 80535252
(3-bromofuran-2-yl)-(2-methyl-3-pyridinyl)methanol
CID 105099514
(3-bromofuran-2-yl)-(3,4-dichlorophenyl)methanol
CID 63943199
(3-bromofuran-2-yl)-(2,3-dihydrofuran-5-yl)methanol
CID 130174038
(3-bromofuran-2-yl)-(3,4-difluorophenyl)methanol
CID 63942028
(3-bromo-5-fluorophenyl)-(3-bromofuran-2-yl)methanol
CID 66423642

Frequently Asked Questions

What is the IUPAC name of (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol?
The IUPAC name of (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol (CID 126515394) is (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol.
What is the SMILES notation for (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol?
The canonical SMILES for (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol is C=C/C(Br)=C(\O)C(O)c1ccc(C(O)c2occc2Br)s1.
What is the InChIKey of (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol?
The InChIKey is MNYBXCIPSBEGFB-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12Br2O4S/c1-2-7(15)11(17)12(18)9-3-4-10(21-9)13(19)14-8(16)5-6-20-14/h2-6,12-13,17-19H,1H2/b11-7+.
What are the key properties of (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol?
(2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol has a molecular weight of 436.12 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-bromo-1-[5-[(3-bromofuran-2-yl)-hydroxymethyl]thiophen-2-yl]penta-2,4-diene-1,2-diol is sourced from PubChem (CID 126515394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).