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

C27H43NO2S — CID 18660073

IUPAC(2S,3aS,3bS,5aR,9aR,9bS,11aR)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide
SMILESCCCC(CC)(CC)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/c1-6-13-27(7-2,8-3)28-24(30)18-16-21-19-9-10-22-26(5,15-12-23(29)31-22)20(19)11-14-25(21,4)17-18/h12,15,18-22H,6-11,13-14,16-17H2,1-5H3,(H,28,30)/t18-,19+,20-,21-,22+,25+,26+/m0/s1
InChIKeyCTIHOAPYWJLUPO-ZQOKKQOZSA-N
MW445.71 g/mol
LogP6.52
Rot. Bonds6

About (2S,3aS,3bS,5aR,9aR,9bS,11aR)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide (PubChem CID 18660073) 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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide
PubChem CID18660073
Molecular FormulaC27H43NO2S
Molecular Weight445.71 g/mol
Exact Mass445.30
IUPAC Name(2S,3aS,3bS,5aR,9aR,9bS,11aR)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide
SMILESCCCC(CC)(CC)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/c1-6-13-27(7-2,8-3)28-24(30)18-16-21-19-9-10-22-26(5,15-12-23(29)31-22)20(19)11-14-25(21,4)17-18/h12,15,18-22H,6-11,13-14,16-17H2,1-5H3,(H,28,30)/t18-,19+,20-,21-,22+,25+,26+/m0/s1
InChIKeyCTIHOAPYWJLUPO-ZQOKKQOZSA-N
XLogP6.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.71
LogP ≤ 56.52
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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide (CID 18660073) is (2S,3aS,3bS,5aR,9aR,9bS,11aR)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide is CCCC(CC)(CC)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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide?
The InChIKey is CTIHOAPYWJLUPO-ZQOKKQOZSA-N. The full InChI is InChI=1S/C27H43NO2S/c1-6-13-27(7-2,8-3)28-24(30)18-16-21-19-9-10-22-26(5,15-12-23(29)31-22)20(19)11-14-25(21,4)17-18/h12,15,18-22H,6-11,13-14,16-17H2,1-5H3,(H,28,30)/t18-,19+,20-,21-,22+,25+,26+/m0/s1.
What are the key properties of (2S,3aS,3bS,5aR,9aR,9bS,11aR)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-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 6.52, 6 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)-N-(3-ethylhexan-3-yl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromene-2-carboxamide is sourced from PubChem (CID 18660073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).