11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C20H14N4O2S — CID 59507227

IUPAC11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESO=C1c2cnc3n[nH]c(-c4ccsc4)c3c2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H14N4O2S/c25-19-14-10-21-18-16(17(22-23-18)13-7-9-27-11-13)15(14)20(26)24(19)8-6-12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2,(H,21,22,23)
InChIKeyXNLKFQZDOHXLRR-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.53
Rot. Bonds4

About 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 59507227) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID59507227
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESO=C1c2cnc3n[nH]c(-c4ccsc4)c3c2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H14N4O2S/c25-19-14-10-21-18-16(17(22-23-18)13-7-9-27-11-13)15(14)20(26)24(19)8-6-12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2,(H,21,22,23)
InChIKeyXNLKFQZDOHXLRR-UHFFFAOYSA-N
XLogP3.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 59507227) is 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is O=C1c2cnc3n[nH]c(-c4ccsc4)c3c2C(=O)N1CCc1ccccc1.
What is the InChIKey of 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is XNLKFQZDOHXLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c25-19-14-10-21-18-16(17(22-23-18)13-7-9-27-11-13)15(14)20(26)24(19)8-6-12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2,(H,21,22,23).
What are the key properties of 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 374.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 59507227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).