5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide

C18H31IN4O3S — CID 54317806

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide (PubChem CID 54317806) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide
• PubChem CID: 54317806
• Molecular Formula: C18H31IN4O3S
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.12
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide
• SMILES: CC(=O)C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NI
• InChI: InChI=1S/C18H31IN4O3S/c1-12(24)13(23-19)7-3-2-6-10-20-16(25)9-5-4-8-15-17-14(11-27-15)21-18(26)22-17/h13-15,17,23H,2-11H2,1H3,(H,20,25)(H2,21,22,26)/t13?,14-,15-,17-/m0/s1
• InChIKey: SPMBNQMICGAWAV-KRGHPTQSSA-N
• XLogP: 2.29
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide (CID 54317806) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide is CC(=O)C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NI.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide?

The InChIKey is SPMBNQMICGAWAV-KRGHPTQSSA-N. The full InChI is InChI=1S/C18H31IN4O3S/c1-12(24)13(23-19)7-3-2-6-10-20-16(25)9-5-4-8-15-17-14(11-27-15)21-18(26)22-17/h13-15,17,23H,2-11H2,1H3,(H,20,25)(H2,21,22,26)/t13?,14-,15-,17-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide has a molecular weight of 510.44 g/mol, XLogP of 2.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide is sourced from PubChem (CID 54317806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).