(2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one

C23H31NO3S — CID 135077715

IUPAC(2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one
SMILESC=CCC[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H31NO3S/c1-4-5-11-18(14-17-9-7-6-8-10-17)21(25)24-20-15-19-12-13-23(20,22(19,2)3)16-28(24,26)27/h4,6-10,18-20H,1,5,11-16H2,2-3H3/t18-,19?,20?,23?/m0/s1
InChIKeyBCTRVAQTACESKT-VJWVULDSSA-N
MW401.57 g/mol
LogP4.18
Rot. Bonds6

About (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one

(2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one (PubChem CID 135077715) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one.

Molecular Properties

Compound Name(2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one
PubChem CID135077715
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name(2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one
SMILESC=CCC[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H31NO3S/c1-4-5-11-18(14-17-9-7-6-8-10-17)21(25)24-20-15-19-12-13-23(20,22(19,2)3)16-28(24,26)27/h4,6-10,18-20H,1,5,11-16H2,2-3H3/t18-,19?,20?,23?/m0/s1
InChIKeyBCTRVAQTACESKT-VJWVULDSSA-N
XLogP4.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one?
The IUPAC name of (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one (CID 135077715) is (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one.
What is the SMILES notation for (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one?
The canonical SMILES for (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one is C=CCC[C@@H](Cc1ccccc1)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one?
The InChIKey is BCTRVAQTACESKT-VJWVULDSSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-4-5-11-18(14-17-9-7-6-8-10-17)21(25)24-20-15-19-12-13-23(20,22(19,2)3)16-28(24,26)27/h4,6-10,18-20H,1,5,11-16H2,2-3H3/t18-,19?,20?,23?/m0/s1.
What are the key properties of (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one?
(2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one has a molecular weight of 401.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one is sourced from PubChem (CID 135077715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).