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

C27H43NO2S — CID 57222560

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide (PubChem CID 57222560) has the molecular formula C27H43NO2S and a molecular weight of 445.71 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
• PubChem CID: 57222560
• Molecular Formula: C27H43NO2S
• Molecular Weight: 445.71 g/mol
• Exact Mass: 445.30
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
• SMILES: CC(C)(C)CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CCC4SC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C27H43NO2S/c1-24(2,3)16-25(4,5)28-23(30)20-10-9-18-17-8-11-21-27(7,15-13-22(29)31-21)19(17)12-14-26(18,20)6/h13,15,17-21H,8-12,14,16H2,1-7H3,(H,28,30)/t17-,18-,19+,20?,21?,26-,27+/m0/s1
• InChIKey: MYXVKWGFEIQURK-NMGNMQOWSA-N
• XLogP: 6.37
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.71
LogP ≤ 5	6.37
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 (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide (CID 57222560) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-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 (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide is CC(C)(C)CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CCC4SC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C.

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

The InChIKey is MYXVKWGFEIQURK-NMGNMQOWSA-N. The full InChI is InChI=1S/C27H43NO2S/c1-24(2,3)16-25(4,5)28-23(30)20-10-9-18-17-8-11-21-27(7,15-13-22(29)31-21)19(17)12-14-26(18,20)6/h13,15,17-21H,8-12,14,16H2,1-7H3,(H,28,30)/t17-,18-,19+,20?,21?,26-,27+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide has a molecular weight of 445.71 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide is sourced from PubChem (CID 57222560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).