(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one

C16H16N2OS — CID 165145906

IUPAC(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one
SMILESO=C1Nc2sccc2[C@@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C16H16N2OS/c19-15-14-10-18(8-11-4-2-1-3-5-11)9-13(14)12-6-7-20-16(12)17-15/h1-7,13-14H,8-10H2,(H,17,19)/t13-,14+/m0/s1
InChIKeyZAECLEYMFHUWKT-UONOGXRCSA-N
MW284.38 g/mol
LogP2.92
Rot. Bonds2

About (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one

(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one (PubChem CID 165145906) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one.

Molecular Properties

Compound Name(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one
PubChem CID165145906
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one
SMILESO=C1Nc2sccc2[C@@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C16H16N2OS/c19-15-14-10-18(8-11-4-2-1-3-5-11)9-13(14)12-6-7-20-16(12)17-15/h1-7,13-14H,8-10H2,(H,17,19)/t13-,14+/m0/s1
InChIKeyZAECLEYMFHUWKT-UONOGXRCSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one?
The IUPAC name of (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one (CID 165145906) is (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one.
What is the SMILES notation for (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one?
The canonical SMILES for (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one is O=C1Nc2sccc2[C@@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one?
The InChIKey is ZAECLEYMFHUWKT-UONOGXRCSA-N. The full InChI is InChI=1S/C16H16N2OS/c19-15-14-10-18(8-11-4-2-1-3-5-11)9-13(14)12-6-7-20-16(12)17-15/h1-7,13-14H,8-10H2,(H,17,19)/t13-,14+/m0/s1.
What are the key properties of (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one?
(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one has a molecular weight of 284.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one is sourced from PubChem (CID 165145906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).