(3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate

C41H44N8O3S — CID 145428606

About (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate

(3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate (PubChem CID 145428606) has the molecular formula C41H44N8O3S and a molecular weight of 728.92 g/mol. Its IUPAC name is (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate.

Molecular Properties

• Compound Name: (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate
• PubChem CID: 145428606
• Molecular Formula: C41H44N8O3S
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.33
• IUPAC Name: (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate
• SMILES: CCCCC(=O)OCCCC1(C)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccccc5)c5ccccc45)ccc(c23)N1.O=C1NC2CSC[C@H]2N1
• InChI: InChI=1S/C36H36N6O2.C5H8N2OS/c1-3-4-18-34(43)44-24-11-23-36(2)37-32-17-10-16-28-31(21-22-33(38-36)35(28)32)42-41-30-20-19-29(26-14-8-9-15-27(26)30)40-39-25-12-6-5-7-13-25;8-5-6-3-1-9-2-4(3)7-5/h5-10,12-17,19-22,37-38H,3-4,11,18,23-24H2,1-2H3;3-4H,1-2H2,(H2,6,7,8)/b40-39+,42-41+;/t;3-,4?/m.1/s1
• InChIKey: UPAMHGQIRVDXCY-UXXRKBOQSA-N
• XLogP: 10.67
• TPSA: 140.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate?

The IUPAC name of (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate (CID 145428606) is (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate.

What is the SMILES notation for (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate?

The canonical SMILES for (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate is CCCCC(=O)OCCCC1(C)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccccc5)c5ccccc45)ccc(c23)N1.O=C1NC2CSC[C@H]2N1.

What is the InChIKey of (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate?

The InChIKey is UPAMHGQIRVDXCY-UXXRKBOQSA-N. The full InChI is InChI=1S/C36H36N6O2.C5H8N2OS/c1-3-4-18-34(43)44-24-11-23-36(2)37-32-17-10-16-28-31(21-22-33(38-36)35(28)32)42-41-30-20-19-29(26-14-8-9-15-27(26)30)40-39-25-12-6-5-7-13-25;8-5-6-3-1-9-2-4(3)7-5/h5-10,12-17,19-22,37-38H,3-4,11,18,23-24H2,1-2H3;3-4H,1-2H2,(H2,6,7,8)/b40-39+,42-41+;/t;3-,4?/m.1/s1.

What are the key properties of (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate?

(3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate has a molecular weight of 728.92 g/mol, XLogP of 10.67, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate is sourced from PubChem (CID 145428606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).