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

C23H23NO5S3 — CID 15125258

IUPACmethyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1sccc1CO2
InChIInChI=1S/C23H23NO5S3/c1-28-21(25)14-16-7-8-20-19(13-16)23(22-17(15-29-20)9-11-30-22)31-12-10-24-32(26,27)18-5-3-2-4-6-18/h2-9,11,13,23-24H,10,12,14-15H2,1H3
InChIKeyHVGCFDNHVAHPBR-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.16
Rot. Bonds8

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

methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate (PubChem CID 15125258) has the molecular formula C23H23NO5S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
PubChem CID15125258
Molecular FormulaC23H23NO5S3
Molecular Weight489.64 g/mol
Exact Mass489.07
IUPAC Namemethyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1sccc1CO2
InChIInChI=1S/C23H23NO5S3/c1-28-21(25)14-16-7-8-20-19(13-16)23(22-17(15-29-20)9-11-30-22)31-12-10-24-32(26,27)18-5-3-2-4-6-18/h2-9,11,13,23-24H,10,12,14-15H2,1H3
InChIKeyHVGCFDNHVAHPBR-UHFFFAOYSA-N
XLogP4.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
The IUPAC name of methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate (CID 15125258) is methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate.
What is the SMILES notation for methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
The canonical SMILES for methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate is COC(=O)Cc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1sccc1CO2.
What is the InChIKey of methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
The InChIKey is HVGCFDNHVAHPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S3/c1-28-21(25)14-16-7-8-20-19(13-16)23(22-17(15-29-20)9-11-30-22)31-12-10-24-32(26,27)18-5-3-2-4-6-18/h2-9,11,13,23-24H,10,12,14-15H2,1H3.
What are the key properties of methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate?
methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate has a molecular weight of 489.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetate is sourced from PubChem (CID 15125258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).