7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C23H20ClN5S — CID 127026881

IUPAC7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(Cc1ccncc1)c1nnc(C)n1-2
InChIInChI=1S/C23H20ClN5S/c1-13-14(2)30-23-20(13)21(17-4-6-18(24)7-5-17)26-19(12-16-8-10-25-11-9-16)22-28-27-15(3)29(22)23/h4-11,19H,12H2,1-3H3
InChIKeyYAYSUGVWGZZZRR-UHFFFAOYSA-N
MW433.97 g/mol
LogP5.44
Rot. Bonds3

About 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 127026881) has the molecular formula C23H20ClN5S and a molecular weight of 433.97 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID127026881
Molecular FormulaC23H20ClN5S
Molecular Weight433.97 g/mol
Exact Mass433.11
IUPAC Name7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(Cc1ccncc1)c1nnc(C)n1-2
InChIInChI=1S/C23H20ClN5S/c1-13-14(2)30-23-20(13)21(17-4-6-18(24)7-5-17)26-19(12-16-8-10-25-11-9-16)22-28-27-15(3)29(22)23/h4-11,19H,12H2,1-3H3
InChIKeyYAYSUGVWGZZZRR-UHFFFAOYSA-N
XLogP5.44
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.97
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 127026881) is 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(Cc1ccncc1)c1nnc(C)n1-2.
What is the InChIKey of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is YAYSUGVWGZZZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5S/c1-13-14(2)30-23-20(13)21(17-4-6-18(24)7-5-17)26-19(12-16-8-10-25-11-9-16)22-28-27-15(3)29(22)23/h4-11,19H,12H2,1-3H3.
What are the key properties of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 433.97 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 127026881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).