methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate

C15H16O4S — CID 106947117

IUPACmethyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C2CCCc3sccc32)o1
InChIInChI=1S/C15H16O4S/c1-18-15(17)12-6-5-11(19-12)14(16)10-3-2-4-13-9(10)7-8-20-13/h5-8,10,14,16H,2-4H2,1H3
InChIKeyCMYCBIPJIFBFSC-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.28
Rot. Bonds3

About methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate

methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate (PubChem CID 106947117) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate
PubChem CID106947117
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Namemethyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C2CCCc3sccc32)o1
InChIInChI=1S/C15H16O4S/c1-18-15(17)12-6-5-11(19-12)14(16)10-3-2-4-13-9(10)7-8-20-13/h5-8,10,14,16H,2-4H2,1H3
InChIKeyCMYCBIPJIFBFSC-UHFFFAOYSA-N
XLogP3.28
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate
CID 103249506
methyl 5-[3,4-dihydro-2H-chromen-4-yl(hydroxy)methyl]furan-2-carboxylate
CID 106947127
(2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105078447
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
(4-ethoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105092056
(5-chlorothiophen-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105119690
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-ol
CID 105083105
methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate
CID 71724130
methyl 5-[1-(cyclopentylmethoxy)ethyl]furan-2-carboxylate
CID 79083634
N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)ethanamine
CID 123902681
3,4-dihydro-2H-chromen-8-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105130614
4,5,6,7-tetrahydro-1-benzothiophen-4-yl-[4-(trifluoromethyl)phenyl]methanol
CID 105093679

Frequently Asked Questions

What is the IUPAC name of methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate (CID 106947117) is methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)C2CCCc3sccc32)o1.
What is the InChIKey of methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate?
The InChIKey is CMYCBIPJIFBFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-18-15(17)12-6-5-11(19-12)14(16)10-3-2-4-13-9(10)7-8-20-13/h5-8,10,14,16H,2-4H2,1H3.
What are the key properties of methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate?
methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 106947117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).