2-[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]benzo[de]isoquinoline-1,3-dione

C30H18ClN5O2S — CID 14851858

IUPAC2-[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]benzo[de]isoquinoline-1,3-dione
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C30H18ClN5O2S/c1-17-33-34-25-16-32-27(20-10-2-3-13-24(20)31)23-15-19(39-30(23)36(17)25)9-6-14-35-28(37)21-11-4-7-18-8-5-12-22(26(18)21)29(35)38/h2-5,7-8,10-13,15H,14,16H2,1H3
InChIKeyUPHPDFCNFFXNQI-UHFFFAOYSA-N
MW548.03 g/mol
LogP5.44
Rot. Bonds2

About 2-[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]benzo[de]isoquinoline-1,3-dione

2-[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]benzo[de]isoquinoline-1,3-dione (PubChem CID 14851858) has the molecular formula C30H18ClN5O2S and a molecular weight of 548.03 g/mol. Its IUPAC name is 2-[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]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[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]benzo[de]isoquinoline-1,3-dione
PubChem CID14851858
Molecular FormulaC30H18ClN5O2S
Molecular Weight548.03 g/mol
Exact Mass547.09
IUPAC Name2-[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]benzo[de]isoquinoline-1,3-dione
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C30H18ClN5O2S/c1-17-33-34-25-16-32-27(20-10-2-3-13-24(20)31)23-15-19(39-30(23)36(17)25)9-6-14-35-28(37)21-11-4-7-18-8-5-12-22(26(18)21)29(35)38/h2-5,7-8,10-13,15H,14,16H2,1H3
InChIKeyUPHPDFCNFFXNQI-UHFFFAOYSA-N
XLogP5.44
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.03
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[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]benzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[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]benzo[de]isoquinoline-1,3-dione (CID 14851858) is 2-[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]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[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]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[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]benzo[de]isoquinoline-1,3-dione is Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 2-[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]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UPHPDFCNFFXNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClN5O2S/c1-17-33-34-25-16-32-27(20-10-2-3-13-24(20)31)23-15-19(39-30(23)36(17)25)9-6-14-35-28(37)21-11-4-7-18-8-5-12-22(26(18)21)29(35)38/h2-5,7-8,10-13,15H,14,16H2,1H3.
What are the key properties of 2-[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]benzo[de]isoquinoline-1,3-dione?
2-[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]benzo[de]isoquinoline-1,3-dione has a molecular weight of 548.03 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 14851858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).