13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C25H18N6OS — CID 2043466

IUPAC13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESO=c1c2c3nc4ccccc4nc3n(N=Cc3cccs3)c2ncn1CCc1ccccc1
InChIInChI=1S/C25H18N6OS/c32-25-21-22-24(29-20-11-5-4-10-19(20)28-22)31(27-15-18-9-6-14-33-18)23(21)26-16-30(25)13-12-17-7-2-1-3-8-17/h1-11,14-16H,12-13H2
InChIKeyFXPJKWNTFRVYOH-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.48
Rot. Bonds5

About 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2043466) has the molecular formula C25H18N6OS and a molecular weight of 450.53 g/mol. Its IUPAC name is 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID2043466
Molecular FormulaC25H18N6OS
Molecular Weight450.53 g/mol
Exact Mass450.13
IUPAC Name13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESO=c1c2c3nc4ccccc4nc3n(N=Cc3cccs3)c2ncn1CCc1ccccc1
InChIInChI=1S/C25H18N6OS/c32-25-21-22-24(29-20-11-5-4-10-19(20)28-22)31(27-15-18-9-6-14-33-18)23(21)26-16-30(25)13-12-17-7-2-1-3-8-17/h1-11,14-16H,12-13H2
InChIKeyFXPJKWNTFRVYOH-UHFFFAOYSA-N
XLogP4.48
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2043466) is 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is O=c1c2c3nc4ccccc4nc3n(N=Cc3cccs3)c2ncn1CCc1ccccc1.
What is the InChIKey of 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is FXPJKWNTFRVYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6OS/c32-25-21-22-24(29-20-11-5-4-10-19(20)28-22)31(27-15-18-9-6-14-33-18)23(21)26-16-30(25)13-12-17-7-2-1-3-8-17/h1-11,14-16H,12-13H2.
What are the key properties of 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 450.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-phenylethyl)-17-(thiophen-2-ylmethylideneamino)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2043466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).