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

C17H19NO3S2 — CID 15125204

IUPACmethyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(SCCN)c1sccc1CO2
InChIInChI=1S/C17H19NO3S2/c1-20-15(19)9-11-2-3-14-13(8-11)17(23-7-5-18)16-12(10-21-14)4-6-22-16/h2-4,6,8,17H,5,7,9-10,18H2,1H3
InChIKeyOESPDNARSXYFLW-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.14
Rot. Bonds5

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

methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate (PubChem CID 15125204) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
PubChem CID15125204
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Namemethyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(SCCN)c1sccc1CO2
InChIInChI=1S/C17H19NO3S2/c1-20-15(19)9-11-2-3-14-13(8-11)17(23-7-5-18)16-12(10-21-14)4-6-22-16/h2-4,6,8,17H,5,7,9-10,18H2,1H3
InChIKeyOESPDNARSXYFLW-UHFFFAOYSA-N
XLogP3.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
The IUPAC name of methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate (CID 15125204) is methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate.
What is the SMILES notation for methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
The canonical SMILES for methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate is COC(=O)Cc1ccc2c(c1)C(SCCN)c1sccc1CO2.
What is the InChIKey of methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
The InChIKey is OESPDNARSXYFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-20-15(19)9-11-2-3-14-13(8-11)17(23-7-5-18)16-12(10-21-14)4-6-22-16/h2-4,6,8,17H,5,7,9-10,18H2,1H3.
What are the key properties of methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate has a molecular weight of 349.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(2-aminoethylsulfanyl)-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate is sourced from PubChem (CID 15125204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).