N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C20H23N3O4S — CID 4639687

About N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 4639687) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 4639687
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: Cc1cc(=O)oc2cc(NC(=O)CCCCC3SCC4NC(=O)NC43)ccc12
• InChI: InChI=1S/C20H23N3O4S/c1-11-8-18(25)27-15-9-12(6-7-13(11)15)21-17(24)5-3-2-4-16-19-14(10-28-16)22-20(26)23-19/h6-9,14,16,19H,2-5,10H2,1H3,(H,21,24)(H2,22,23,26)
• InChIKey: ZQYSEURIFUZXSJ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
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': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 4639687) is N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

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

The canonical SMILES for N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is Cc1cc(=O)oc2cc(NC(=O)CCCCC3SCC4NC(=O)NC43)ccc12.

What is the InChIKey of N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is ZQYSEURIFUZXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-11-8-18(25)27-15-9-12(6-7-13(11)15)21-17(24)5-3-2-4-16-19-14(10-28-16)22-20(26)23-19/h6-9,14,16,19H,2-5,10H2,1H3,(H,21,24)(H2,22,23,26).

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

N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 401.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 4639687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).