(6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one

C16H22N2OS — CID 136667028

IUPAC(6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one
SMILESCSc1nc2c(c(=O)[nH]1)[C@@H]1C=C(C)CC[C@@H]1C(C)(C)C2
InChIInChI=1S/C16H22N2OS/c1-9-5-6-11-10(7-9)13-12(8-16(11,2)3)17-15(20-4)18-14(13)19/h7,10-11H,5-6,8H2,1-4H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKeyHFVQGXYSGIZIDB-MNOVXSKESA-N
MW290.43 g/mol
LogP3.51
Rot. Bonds1

About (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one

(6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one (PubChem CID 136667028) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one.

Molecular Properties

Compound Name(6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one
PubChem CID136667028
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one
SMILESCSc1nc2c(c(=O)[nH]1)[C@@H]1C=C(C)CC[C@@H]1C(C)(C)C2
InChIInChI=1S/C16H22N2OS/c1-9-5-6-11-10(7-9)13-12(8-16(11,2)3)17-15(20-4)18-14(13)19/h7,10-11H,5-6,8H2,1-4H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKeyHFVQGXYSGIZIDB-MNOVXSKESA-N
XLogP3.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one?
The IUPAC name of (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one (CID 136667028) is (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one.
What is the SMILES notation for (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one?
The canonical SMILES for (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one is CSc1nc2c(c(=O)[nH]1)[C@@H]1C=C(C)CC[C@@H]1C(C)(C)C2.
What is the InChIKey of (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one?
The InChIKey is HFVQGXYSGIZIDB-MNOVXSKESA-N. The full InChI is InChI=1S/C16H22N2OS/c1-9-5-6-11-10(7-9)13-12(8-16(11,2)3)17-15(20-4)18-14(13)19/h7,10-11H,5-6,8H2,1-4H3,(H,17,18,19)/t10-,11+/m1/s1.
What are the key properties of (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one?
(6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one has a molecular weight of 290.43 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-6,6,9-trimethyl-3-methylsulfanyl-2,5,6a,7,8,10a-hexahydrobenzo[f]quinazolin-1-one is sourced from PubChem (CID 136667028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).