[2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate

C27H28N2O6S2 — CID 167320281

About [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate

[2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate (PubChem CID 167320281) has the molecular formula C27H28N2O6S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate.

Molecular Properties

• Compound Name: [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate
• PubChem CID: 167320281
• Molecular Formula: C27H28N2O6S2
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.14
• IUPAC Name: [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate
• SMILES: CC[C@@H]1CN(Cc2cc(C(COC=O)c3cc4c(s3)C(=O)NC4)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C27H28N2O6S2/c1-3-21-14-29(37(32,33)25-7-5-4-6-23(25)35-21)13-20-10-18(9-8-17(20)2)22(15-34-16-30)24-11-19-12-28-27(31)26(19)36-24/h4-11,16,21-22H,3,12-15H2,1-2H3,(H,28,31)/t21-,22?/m1/s1
• InChIKey: WVZJSKSFCYPPAK-ZMFCMNQTSA-N
• XLogP: 3.97
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate?

The IUPAC name of [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate (CID 167320281) is [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate.

What is the SMILES notation for [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate?

The canonical SMILES for [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate is CC[C@@H]1CN(Cc2cc(C(COC=O)c3cc4c(s3)C(=O)NC4)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate?

The InChIKey is WVZJSKSFCYPPAK-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H28N2O6S2/c1-3-21-14-29(37(32,33)25-7-5-4-6-23(25)35-21)13-20-10-18(9-8-17(20)2)22(15-34-16-30)24-11-19-12-28-27(31)26(19)36-24/h4-11,16,21-22H,3,12-15H2,1-2H3,(H,28,31)/t21-,22?/m1/s1.

What are the key properties of [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate?

[2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate has a molecular weight of 540.66 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)ethyl] formate is sourced from PubChem (CID 167320281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).