[2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate

C27H27N3O6S2 — CID 167320320

About [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate

[2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate (PubChem CID 167320320) has the molecular formula C27H27N3O6S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate.

Molecular Properties

• Compound Name: [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate
• PubChem CID: 167320320
• Molecular Formula: C27H27N3O6S2
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.13
• IUPAC Name: [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate
• SMILES: CC[C@@H]1CN(Cc2cc(C(COC=O)c3ccc(C(C)=O)s3)cc3[nH]cnc23)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C27H27N3O6S2/c1-3-20-13-30(38(33,34)26-7-5-4-6-23(26)36-20)12-19-10-18(11-22-27(19)29-15-28-22)21(14-35-16-31)25-9-8-24(37-25)17(2)32/h4-11,15-16,20-21H,3,12-14H2,1-2H3,(H,28,29)/t20-,21?/m1/s1
• InChIKey: OJKRNMIWXPGPDG-VQCQRNETSA-N
• XLogP: 4.49
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate?

The IUPAC name of [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate (CID 167320320) is [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate.

What is the SMILES notation for [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate?

The canonical SMILES for [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate is CC[C@@H]1CN(Cc2cc(C(COC=O)c3ccc(C(C)=O)s3)cc3[nH]cnc23)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate?

The InChIKey is OJKRNMIWXPGPDG-VQCQRNETSA-N. The full InChI is InChI=1S/C27H27N3O6S2/c1-3-20-13-30(38(33,34)26-7-5-4-6-23(26)36-20)12-19-10-18(11-22-27(19)29-15-28-22)21(14-35-16-31)25-9-8-24(37-25)17(2)32/h4-11,15-16,20-21H,3,12-14H2,1-2H3,(H,28,29)/t20-,21?/m1/s1.

What are the key properties of [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate?

[2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate has a molecular weight of 553.66 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-acetylthiophen-2-yl)-2-[7-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-3H-benzimidazol-5-yl]ethyl] formate is sourced from PubChem (CID 167320320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).