methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate

C15H11FO4S — CID 106946961

IUPACmethyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2cc3cc(F)ccc3s2)o1
InChIInChI=1S/C15H11FO4S/c1-19-15(18)11-4-3-10(20-11)14(17)13-7-8-6-9(16)2-5-12(8)21-13/h2-7,14,17H,1H3
InChIKeyFXNWELGGIKZKSL-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.50
Rot. Bonds3

About methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate

methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate (PubChem CID 106946961) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate
PubChem CID106946961
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Namemethyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2cc3cc(F)ccc3s2)o1
InChIInChI=1S/C15H11FO4S/c1-19-15(18)11-4-3-10(20-11)14(17)13-7-8-6-9(16)2-5-12(8)21-13/h2-7,14,17H,1H3
InChIKeyFXNWELGGIKZKSL-UHFFFAOYSA-N
XLogP3.50
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945966
(5-fluoro-1-benzothiophen-2-yl)-(4-methylphenyl)methanol
CID 105078220
(5-fluoro-1-benzothiophen-2-yl) methyl carbonate
CID 69364638
methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate
CID 106945947
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
N-[1-(5-fluoro-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 19846311
methyl 6-fluoro-1-benzofuran-2-carboxylate
CID 118988296
methyl 5-[(5-bromofuran-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106945906
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-4-methylpentan-1-ol
CID 103028329
(5-fluoro-1-benzothiophen-2-yl)-thiophen-3-ylmethanol
CID 105102714
methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
CID 103236382

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate (CID 106946961) is methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)c2cc3cc(F)ccc3s2)o1.
What is the InChIKey of methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate?
The InChIKey is FXNWELGGIKZKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4S/c1-19-15(18)11-4-3-10(20-11)14(17)13-7-8-6-9(16)2-5-12(8)21-13/h2-7,14,17H,1H3.
What are the key properties of methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate?
methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate is sourced from PubChem (CID 106946961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).