methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate

C15H14O4S — CID 15125203

IUPACmethyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(O)c1sccc1CO2
InChIInChI=1S/C15H14O4S/c1-18-13(16)7-9-2-3-12-11(6-9)14(17)15-10(8-19-12)4-5-20-15/h2-6,14,17H,7-8H2,1H3
InChIKeyKVUXPCUNVKKYTI-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.44
Rot. Bonds2

About methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate

methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate (PubChem CID 15125203) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate
PubChem CID15125203
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Namemethyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(O)c1sccc1CO2
InChIInChI=1S/C15H14O4S/c1-18-13(16)7-9-2-3-12-11(6-9)14(17)15-10(8-19-12)4-5-20-15/h2-6,14,17H,7-8H2,1H3
InChIKeyKVUXPCUNVKKYTI-UHFFFAOYSA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
CID 10411622
methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride
CID 140559169
methyl 2-(2-hydroxy-6,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl)acetate
CID 70319043
methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate
CID 90850820
methyl 2-(3-methyl-3,4-dihydro-2H-chromen-7-yl)acetate
CID 71166941
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 2-(3-amino-2,3-dihydro-1H-inden-5-yl)acetate
CID 59505660
methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate
CID 131610471
ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 144714408
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 10780497
methyl 2-(2-amino-2,3-dihydro-1H-inden-5-yl)acetate
CID 14071505

Frequently Asked Questions

What is the IUPAC name of methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate?
The IUPAC name of methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate (CID 15125203) is methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate.
What is the SMILES notation for methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate?
The canonical SMILES for methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate is COC(=O)Cc1ccc2c(c1)C(O)c1sccc1CO2.
What is the InChIKey of methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate?
The InChIKey is KVUXPCUNVKKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-18-13(16)7-9-2-3-12-11(6-9)14(17)15-10(8-19-12)4-5-20-15/h2-6,14,17H,7-8H2,1H3.
What are the key properties of methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate?
methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate has a molecular weight of 290.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate is sourced from PubChem (CID 15125203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).