17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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

C25H19N5OS — CID 22695783

IUPAC17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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
SMILESCc1ccc(C)c(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4cccs4)cnc32)c1
InChIInChI=1S/C25H19N5OS/c1-15-9-10-16(2)20(12-15)30-23-21(22-24(30)28-19-8-4-3-7-18(19)27-22)25(31)29(14-26-23)13-17-6-5-11-32-17/h3-12,14H,13H2,1-2H3
InChIKeyDCRJAQMPBNBJER-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.01
Rot. Bonds3

About 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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

17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 22695783) has the molecular formula C25H19N5OS and a molecular weight of 437.53 g/mol. Its IUPAC name is 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 Name17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 CID22695783
Molecular FormulaC25H19N5OS
Molecular Weight437.53 g/mol
Exact Mass437.13
IUPAC Name17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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
SMILESCc1ccc(C)c(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4cccs4)cnc32)c1
InChIInChI=1S/C25H19N5OS/c1-15-9-10-16(2)20(12-15)30-23-21(22-24(30)28-19-8-4-3-7-18(19)27-22)25(31)29(14-26-23)13-17-6-5-11-32-17/h3-12,14H,13H2,1-2H3
InChIKeyDCRJAQMPBNBJER-UHFFFAOYSA-N
XLogP5.01
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 22695783) is 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4cccs4)cnc32)c1.
What is the InChIKey of 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 DCRJAQMPBNBJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5OS/c1-15-9-10-16(2)20(12-15)30-23-21(22-24(30)28-19-8-4-3-7-18(19)27-22)25(31)29(14-26-23)13-17-6-5-11-32-17/h3-12,14H,13H2,1-2H3.
What are the key properties of 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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?
17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 437.53 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,5-dimethylphenyl)-13-(thiophen-2-ylmethyl)-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 22695783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).