11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one

C21H25N5O2S — CID 135995898

IUPAC11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
SMILESCC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H25N5O2S/c1-14(24-10-12-28-13-11-24)18-22-19-17(20(27)23-18)16-8-5-9-25(16)21(29)26(19)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,22,23,27)
InChIKeyVGCHBALGMBKBRR-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.74
Rot. Bonds3

About 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one

11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one (PubChem CID 135995898) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one.

Molecular Properties

Compound Name11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
PubChem CID135995898
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
SMILESCC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H25N5O2S/c1-14(24-10-12-28-13-11-24)18-22-19-17(20(27)23-18)16-8-5-9-25(16)21(29)26(19)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,22,23,27)
InChIKeyVGCHBALGMBKBRR-UHFFFAOYSA-N
XLogP2.74
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The IUPAC name of 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one (CID 135995898) is 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one.
What is the SMILES notation for 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The canonical SMILES for 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one is CC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1.
What is the InChIKey of 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The InChIKey is VGCHBALGMBKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(24-10-12-28-13-11-24)18-22-19-17(20(27)23-18)16-8-5-9-25(16)21(29)26(19)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,22,23,27).
What are the key properties of 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one has a molecular weight of 411.53 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one is sourced from PubChem (CID 135995898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).