[4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate

C26H24N2O5S — CID 67073092

IUPAC[4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate
SMILESNC(=O)OC(c1ccccc1)C1(COC(=O)Nc2ccccc2)CCSc2ccccc2C1=O
InChIInChI=1S/C26H24N2O5S/c27-24(30)33-23(18-9-3-1-4-10-18)26(17-32-25(31)28-19-11-5-2-6-12-19)15-16-34-21-14-8-7-13-20(21)22(26)29/h1-14,23H,15-17H2,(H2,27,30)(H,28,31)
InChIKeyXMBHPCWZNLFHBT-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.44
Rot. Bonds6

About [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate

[4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate (PubChem CID 67073092) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate
PubChem CID67073092
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate
SMILESNC(=O)OC(c1ccccc1)C1(COC(=O)Nc2ccccc2)CCSc2ccccc2C1=O
InChIInChI=1S/C26H24N2O5S/c27-24(30)33-23(18-9-3-1-4-10-18)26(17-32-25(31)28-19-11-5-2-6-12-19)15-16-34-21-14-8-7-13-20(21)22(26)29/h1-14,23H,15-17H2,(H2,27,30)(H,28,31)
InChIKeyXMBHPCWZNLFHBT-UHFFFAOYSA-N
XLogP5.44
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate?
The IUPAC name of [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate (CID 67073092) is [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate?
The canonical SMILES for [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate is NC(=O)OC(c1ccccc1)C1(COC(=O)Nc2ccccc2)CCSc2ccccc2C1=O.
What is the InChIKey of [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate?
The InChIKey is XMBHPCWZNLFHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c27-24(30)33-23(18-9-3-1-4-10-18)26(17-32-25(31)28-19-11-5-2-6-12-19)15-16-34-21-14-8-7-13-20(21)22(26)29/h1-14,23H,15-17H2,(H2,27,30)(H,28,31).
What are the key properties of [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate?
[4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate has a molecular weight of 476.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[carbamoyloxy(phenyl)methyl]-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 67073092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).