(3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C21H38N2OS — CID 121402950

IUPAC(3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(CCCCCCCCCC)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H38N2OS/c1-3-4-5-6-7-8-9-10-13-17(2)14-11-12-15-19-20-18(16-25-19)22-21(24)23-20/h18-20H,2-16H2,1H3,(H2,22,23,24)/t18-,19-,20-/m0/s1
InChIKeyUOPCSZRLIVXRGH-UFYCRDLUSA-N
MW366.62 g/mol
LogP5.80
Rot. Bonds14

About (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 121402950) has the molecular formula C21H38N2OS and a molecular weight of 366.62 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID121402950
Molecular FormulaC21H38N2OS
Molecular Weight366.62 g/mol
Exact Mass366.27
IUPAC Name(3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=C(CCCCCCCCCC)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H38N2OS/c1-3-4-5-6-7-8-9-10-13-17(2)14-11-12-15-19-20-18(16-25-19)22-21(24)23-20/h18-20H,2-16H2,1H3,(H2,22,23,24)/t18-,19-,20-/m0/s1
InChIKeyUOPCSZRLIVXRGH-UFYCRDLUSA-N
XLogP5.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 121402950) is (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is C=C(CCCCCCCCCC)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UOPCSZRLIVXRGH-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H38N2OS/c1-3-4-5-6-7-8-9-10-13-17(2)14-11-12-15-19-20-18(16-25-19)22-21(24)23-20/h18-20H,2-16H2,1H3,(H2,22,23,24)/t18-,19-,20-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 366.62 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(5-methylidenepentadecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 121402950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).