(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide

C25H39NO2S — CID 18660093

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide (PubChem CID 18660093) has the molecular formula C25H39NO2S and a molecular weight of 417.66 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
• PubChem CID: 18660093
• Molecular Formula: C25H39NO2S
• Molecular Weight: 417.66 g/mol
• Exact Mass: 417.27
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
• SMILES: CCCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H39NO2S/c1-6-13-23(2,3)26-22(28)19-9-8-17-16-7-10-20-25(5,15-12-21(27)29-20)18(16)11-14-24(17,19)4/h12,15-20H,6-11,13-14H2,1-5H3,(H,26,28)/t16-,17-,18-,19+,20+,24-,25+/m0/s1
• InChIKey: LUDPJBIBUZEDMM-CDBFPZFBSA-N
• XLogP: 5.74
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide?

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide (CID 18660093) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide.

What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide?

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide is CCCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide?

The InChIKey is LUDPJBIBUZEDMM-CDBFPZFBSA-N. The full InChI is InChI=1S/C25H39NO2S/c1-6-13-23(2,3)26-22(28)19-9-8-17-16-7-10-20-25(5,15-12-21(27)29-20)18(16)11-14-24(17,19)4/h12,15-20H,6-11,13-14H2,1-5H3,(H,26,28)/t16-,17-,18-,19+,20+,24-,25+/m0/s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide?

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide has a molecular weight of 417.66 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpentan-2-yl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide is sourced from PubChem (CID 18660093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).