11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C25H24N2O3S2 — CID 10253895

IUPAC11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNC(=S)NCc1ccccc1)c1ccccc1CO2
InChIInChI=1S/C25H24N2O3S2/c28-24(29)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-30-22)32-13-12-26-25(31)27-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,28,29)(H2,26,27,31)
InChIKeyBRTBMCTUQJSFKN-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.76
Rot. Bonds7

About 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10253895) has the molecular formula C25H24N2O3S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10253895
Molecular FormulaC25H24N2O3S2
Molecular Weight464.61 g/mol
Exact Mass464.12
IUPAC Name11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNC(=S)NCc1ccccc1)c1ccccc1CO2
InChIInChI=1S/C25H24N2O3S2/c28-24(29)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-30-22)32-13-12-26-25(31)27-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,28,29)(H2,26,27,31)
InChIKeyBRTBMCTUQJSFKN-UHFFFAOYSA-N
XLogP4.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10253895) is 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNC(=S)NCc1ccccc1)c1ccccc1CO2.
What is the InChIKey of 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is BRTBMCTUQJSFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S2/c28-24(29)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-30-22)32-13-12-26-25(31)27-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,28,29)(H2,26,27,31).
What are the key properties of 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 464.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(benzylcarbamothioylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10253895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).