(2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide

C27H43NO2S — CID 70345304

IUPAC(2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C27H43NO2S/c1-24(2,3)16-25(4,5)28-23(30)17-14-20-18-8-9-21-27(7,13-11-22(29)31-21)19(18)10-12-26(20,6)15-17/h11,13,17-21H,8-10,12,14-16H2,1-7H3,(H,28,30)/t17-,18+,19-,20-,21+,26+,27+/m0/s1
InChIKeyYRKSVIJMXFENBT-NSOLFROCSA-N
MW445.71 g/mol
LogP6.37
Rot. Bonds3

About (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide

(2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide (PubChem CID 70345304) has the molecular formula C27H43NO2S and a molecular weight of 445.71 g/mol. Its IUPAC name is (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide
PubChem CID70345304
Molecular FormulaC27H43NO2S
Molecular Weight445.71 g/mol
Exact Mass445.30
IUPAC Name(2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C27H43NO2S/c1-24(2,3)16-25(4,5)28-23(30)17-14-20-18-8-9-21-27(7,13-11-22(29)31-21)19(18)10-12-26(20,6)15-17/h11,13,17-21H,8-10,12,14-16H2,1-7H3,(H,28,30)/t17-,18+,19-,20-,21+,26+,27+/m0/s1
InChIKeyYRKSVIJMXFENBT-NSOLFROCSA-N
XLogP6.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.71
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide?
The IUPAC name of (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide (CID 70345304) is (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide.
What is the SMILES notation for (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide?
The canonical SMILES for (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide is CC(C)(C)CC(C)(C)NC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C1.
What is the InChIKey of (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide?
The InChIKey is YRKSVIJMXFENBT-NSOLFROCSA-N. The full InChI is InChI=1S/C27H43NO2S/c1-24(2,3)16-25(4,5)28-23(30)17-14-20-18-8-9-21-27(7,13-11-22(29)31-21)19(18)10-12-26(20,6)15-17/h11,13,17-21H,8-10,12,14-16H2,1-7H3,(H,28,30)/t17-,18+,19-,20-,21+,26+,27+/m0/s1.
What are the key properties of (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide?
(2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-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 (2S,3aS,3bS,5aR,9aR,9bS,11aR)-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-2-carboxamide is sourced from PubChem (CID 70345304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).