10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one

C31H20ClN5OS — CID 14851892

IUPAC10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one
SMILESCc1nnc2n1-c1sc(C#CCn3c4ccccc4c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(21-10-2-5-13-25(21)32)24-17-20(39-31(24)37(19)28)9-8-16-36-26-14-6-3-11-22(26)30(38)23-12-4-7-15-27(23)36/h2-7,10-15,17H,16,18H2,1H3
InChIKeyFLCAVEJFGFMDRI-UHFFFAOYSA-N
MW546.06 g/mol
LogP6.16
Rot. Bonds2

About 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one

10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one (PubChem CID 14851892) has the molecular formula C31H20ClN5OS and a molecular weight of 546.06 g/mol. Its IUPAC name is 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one.

Molecular Properties

Compound Name10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one
PubChem CID14851892
Molecular FormulaC31H20ClN5OS
Molecular Weight546.06 g/mol
Exact Mass545.11
IUPAC Name10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one
SMILESCc1nnc2n1-c1sc(C#CCn3c4ccccc4c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(21-10-2-5-13-25(21)32)24-17-20(39-31(24)37(19)28)9-8-16-36-26-14-6-3-11-22(26)30(38)23-12-4-7-15-27(23)36/h2-7,10-15,17H,16,18H2,1H3
InChIKeyFLCAVEJFGFMDRI-UHFFFAOYSA-N
XLogP6.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one?
The IUPAC name of 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one (CID 14851892) is 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one.
What is the SMILES notation for 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one?
The canonical SMILES for 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one is Cc1nnc2n1-c1sc(C#CCn3c4ccccc4c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one?
The InChIKey is FLCAVEJFGFMDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(21-10-2-5-13-25(21)32)24-17-20(39-31(24)37(19)28)9-8-16-36-26-14-6-3-11-22(26)30(38)23-12-4-7-15-27(23)36/h2-7,10-15,17H,16,18H2,1H3.
What are the key properties of 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one?
10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one has a molecular weight of 546.06 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]acridin-9-one is sourced from PubChem (CID 14851892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).