(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate

C27H20BrF3O4S2 — CID 162065630

IUPAC(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cc(F)cc(-c2ccc(F)c3cc(CO)sc23)c1.OCc1cc2c(F)ccc(Br)c2s1
InChIInChI=1S/C18H14F2O3S.C9H6BrFOS/c1-2-23-18(22)11-5-10(6-12(19)7-11)14-3-4-16(20)15-8-13(9-21)24-17(14)15;10-7-1-2-8(11)6-3-5(4-12)13-9(6)7/h3-8,21H,2,9H2,1H3;1-3,12H,4H2
InChIKeyZAKLTHQUTHUJHC-UHFFFAOYSA-N
MW609.49 g/mol
LogP7.81
Rot. Bonds5

About (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate

(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate (PubChem CID 162065630) has the molecular formula C27H20BrF3O4S2 and a molecular weight of 609.49 g/mol. Its IUPAC name is (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Name(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate
PubChem CID162065630
Molecular FormulaC27H20BrF3O4S2
Molecular Weight609.49 g/mol
Exact Mass607.99
IUPAC Name(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cc(F)cc(-c2ccc(F)c3cc(CO)sc23)c1.OCc1cc2c(F)ccc(Br)c2s1
InChIInChI=1S/C18H14F2O3S.C9H6BrFOS/c1-2-23-18(22)11-5-10(6-12(19)7-11)14-3-4-16(20)15-8-13(9-21)24-17(14)15;10-7-1-2-8(11)6-3-5(4-12)13-9(6)7/h3-8,21H,2,9H2,1H3;1-3,12H,4H2
InChIKeyZAKLTHQUTHUJHC-UHFFFAOYSA-N
XLogP7.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate?
The IUPAC name of (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate (CID 162065630) is (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cc(F)cc(-c2ccc(F)c3cc(CO)sc23)c1.OCc1cc2c(F)ccc(Br)c2s1.
What is the InChIKey of (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate?
The InChIKey is ZAKLTHQUTHUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O3S.C9H6BrFOS/c1-2-23-18(22)11-5-10(6-12(19)7-11)14-3-4-16(20)15-8-13(9-21)24-17(14)15;10-7-1-2-8(11)6-3-5(4-12)13-9(6)7/h3-8,21H,2,9H2,1H3;1-3,12H,4H2.
What are the key properties of (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate?
(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate has a molecular weight of 609.49 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 162065630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).