(3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate

C23H32ClN3O7S — CID 163273806

About (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate

(3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate (PubChem CID 163273806) has the molecular formula C23H32ClN3O7S and a molecular weight of 530.04 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate
• PubChem CID: 163273806
• Molecular Formula: C23H32ClN3O7S
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.16
• IUPAC Name: (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate
• SMILES: COc1ccc(OC(=O)COCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1Cl
• InChI: InChI=1S/C23H32ClN3O7S/c1-31-18-7-6-15(12-16(18)24)34-21(29)13-33-11-10-32-9-8-25-20(28)5-3-2-4-19-22-17(14-35-19)26-23(30)27-22/h6-7,12,17,19,22H,2-5,8-11,13-14H2,1H3,(H,25,28)(H2,26,27,30)/t17-,19-,22-/m0/s1
• InChIKey: MTSXPFQYVURDDV-JLMWRMLUSA-N
• XLogP: 2.13
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate?

The IUPAC name of (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate (CID 163273806) is (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate.

What is the SMILES notation for (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate?

The canonical SMILES for (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate is COc1ccc(OC(=O)COCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1Cl.

What is the InChIKey of (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate?

The InChIKey is MTSXPFQYVURDDV-JLMWRMLUSA-N. The full InChI is InChI=1S/C23H32ClN3O7S/c1-31-18-7-6-15(12-16(18)24)34-21(29)13-33-11-10-32-9-8-25-20(28)5-3-2-4-19-22-17(14-35-19)26-23(30)27-22/h6-7,12,17,19,22H,2-5,8-11,13-14H2,1H3,(H,25,28)(H2,26,27,30)/t17-,19-,22-/m0/s1.

What are the key properties of (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate?

(3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate has a molecular weight of 530.04 g/mol, XLogP of 2.13, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-methoxyphenyl) 2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 163273806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).