methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate

C17H16O5S — CID 57142963

IUPACmethyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)CC(O)c1ccccc1S2(=O)=O
InChIInChI=1S/C17H16O5S/c1-22-17(19)9-11-6-7-15-12(8-11)10-14(18)13-4-2-3-5-16(13)23(15,20)21/h2-8,14,18H,9-10H2,1H3
InChIKeyYITPXEAVLLGFLE-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate

methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate (PubChem CID 57142963) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
PubChem CID57142963
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Namemethyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)CC(O)c1ccccc1S2(=O)=O
InChIInChI=1S/C17H16O5S/c1-22-17(19)9-11-6-7-15-12(8-11)10-14(18)13-4-2-3-5-16(13)23(15,20)21/h2-8,14,18H,9-10H2,1H3
InChIKeyYITPXEAVLLGFLE-UHFFFAOYSA-N
XLogP1.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate with MolForge

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Related Compounds

methyl 2-(2-propan-2-yl-2,3-dihydro-1H-inden-5-yl)acetate
CID 70603938
methyl 2-(2-amino-2,3-dihydro-1H-inden-5-yl)acetate
CID 14071505
methyl 2-(2-formyl-2,3-dihydro-1H-inden-5-yl)acetate
CID 88794450
methyl 2-(3-amino-2,3-dihydro-1H-inden-5-yl)acetate
CID 59505660
methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
CID 10411622
methyl 2-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 54070173
methyl 2-(3-methyl-3,4-dihydro-2H-chromen-7-yl)acetate
CID 71166941
methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate
CID 131610471
CID 172801156
CID 172801156
methyl 2-(9-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)acetate
CID 12902573
methyl 2-(2,3-dihydro-1H-indol-5-yl)acetate
CID 10888757
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
The IUPAC name of methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate (CID 57142963) is methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
The canonical SMILES for methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate is COC(=O)Cc1ccc2c(c1)CC(O)c1ccccc1S2(=O)=O.
What is the InChIKey of methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
The InChIKey is YITPXEAVLLGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-22-17(19)9-11-6-7-15-12(8-11)10-14(18)13-4-2-3-5-16(13)23(15,20)21/h2-8,14,18H,9-10H2,1H3.
What are the key properties of methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate has a molecular weight of 332.38 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-hydroxy-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate is sourced from PubChem (CID 57142963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).