[2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

About [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99129057) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name	[2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID	99129057
Molecular Formula	C22H24N2O3S2
Molecular Weight	428.58 g/mol
Exact Mass	428.12
IUPAC Name	[2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILES	CCOc1ccc(C(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChI	InChI=1S/C22H24N2O3S2/c1-2-27-18-8-6-16(7-9-18)20(25)14-29-22(28)23-11-15-10-17(13-23)19-4-3-5-21(26)24(19)12-15/h3-9,15,17H,2,10-14H2,1H3/t15-,17-/m1/s1
InChIKey	OKQQEBYUKICPHT-NVXWUHKLSA-N
XLogP	3.57
TPSA	51.54 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99129057) is [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is CCOc1ccc(C(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is OKQQEBYUKICPHT-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-2-27-18-8-6-16(7-9-18)20(25)14-29-22(28)23-11-15-10-17(13-23)19-4-3-5-21(26)24(19)12-15/h3-9,15,17H,2,10-14H2,1H3/t15-,17-/m1/s1.

What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 428.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99129057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).