(2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone

C30H34N2O3S — CID 134918238

IUPAC(2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone
SMILESC=CC1([C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)N2[C@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)CC1
InChIInChI=1S/C30H34N2O3S/c1-4-29(17-18-29)26(31-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22)27(33)32-24-19-23-15-16-30(24,28(23,2)3)20-36(32,34)35/h4-14,23-24,26H,1,15-20H2,2-3H3/t23-,24+,26+,30-/m1/s1
InChIKeyIETDOUFABHHRBI-YRLLVUKQSA-N
MW502.68 g/mol
LogP5.23
Rot. Bonds6

About (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone

(2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone (PubChem CID 134918238) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone.

Molecular Properties

Compound Name(2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone
PubChem CID134918238
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name(2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone
SMILESC=CC1([C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)N2[C@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)CC1
InChIInChI=1S/C30H34N2O3S/c1-4-29(17-18-29)26(31-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22)27(33)32-24-19-23-15-16-30(24,28(23,2)3)20-36(32,34)35/h4-14,23-24,26H,1,15-20H2,2-3H3/t23-,24+,26+,30-/m1/s1
InChIKeyIETDOUFABHHRBI-YRLLVUKQSA-N
XLogP5.23
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone?
The IUPAC name of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone (CID 134918238) is (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone.
What is the SMILES notation for (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone?
The canonical SMILES for (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone is C=CC1([C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)N2[C@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)CC1.
What is the InChIKey of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone?
The InChIKey is IETDOUFABHHRBI-YRLLVUKQSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-4-29(17-18-29)26(31-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22)27(33)32-24-19-23-15-16-30(24,28(23,2)3)20-36(32,34)35/h4-14,23-24,26H,1,15-20H2,2-3H3/t23-,24+,26+,30-/m1/s1.
What are the key properties of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone?
(2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone has a molecular weight of 502.68 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzhydrylideneamino)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(1-ethenylcyclopropyl)ethanone is sourced from PubChem (CID 134918238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).