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

C22H21NO5S3 — CID 14797395

IUPAC2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1sccc1CO2
InChIInChI=1S/C22H21NO5S3/c24-20(25)13-15-6-7-19-18(12-15)22(21-16(14-28-19)8-10-29-21)30-11-9-23-31(26,27)17-4-2-1-3-5-17/h1-8,10,12,22-23H,9,11,13-14H2,(H,24,25)
InChIKeyYSQYOUMKHMJEBP-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.07
Rot. Bonds8

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

2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid (PubChem CID 14797395) has the molecular formula C22H21NO5S3 and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid
PubChem CID14797395
Molecular FormulaC22H21NO5S3
Molecular Weight475.61 g/mol
Exact Mass475.06
IUPAC Name2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1sccc1CO2
InChIInChI=1S/C22H21NO5S3/c24-20(25)13-15-6-7-19-18(12-15)22(21-16(14-28-19)8-10-29-21)30-11-9-23-31(26,27)17-4-2-1-3-5-17/h1-8,10,12,22-23H,9,11,13-14H2,(H,24,25)
InChIKeyYSQYOUMKHMJEBP-UHFFFAOYSA-N
XLogP4.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The IUPAC name of 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid (CID 14797395) is 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid.
What is the SMILES notation for 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The canonical SMILES for 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid is O=C(O)Cc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1sccc1CO2.
What is the InChIKey of 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The InChIKey is YSQYOUMKHMJEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S3/c24-20(25)13-15-6-7-19-18(12-15)22(21-16(14-28-19)8-10-29-21)30-11-9-23-31(26,27)17-4-2-1-3-5-17/h1-8,10,12,22-23H,9,11,13-14H2,(H,24,25).
What are the key properties of 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid has a molecular weight of 475.61 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[2-(benzenesulfonamido)ethylsulfanyl]-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl]acetic acid is sourced from PubChem (CID 14797395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).