7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C26H25ClN4OS — CID 14424032

IUPAC7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(CCc3ccc(OC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H25ClN4OS/c1-16(2)32-19-11-8-18(9-12-19)10-13-20-14-22-25(21-6-4-5-7-23(21)27)28-15-24-30-29-17(3)31(24)26(22)33-20/h4-9,11-12,14,16H,10,13,15H2,1-3H3
InChIKeyOGZNCMYJOCJGKU-UHFFFAOYSA-N
MW477.03 g/mol
LogP6.21
Rot. Bonds6

About 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14424032) has the molecular formula C26H25ClN4OS and a molecular weight of 477.03 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14424032
Molecular FormulaC26H25ClN4OS
Molecular Weight477.03 g/mol
Exact Mass476.14
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(CCc3ccc(OC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H25ClN4OS/c1-16(2)32-19-11-8-18(9-12-19)10-13-20-14-22-25(21-6-4-5-7-23(21)27)28-15-24-30-29-17(3)31(24)26(22)33-20/h4-9,11-12,14,16H,10,13,15H2,1-3H3
InChIKeyOGZNCMYJOCJGKU-UHFFFAOYSA-N
XLogP6.21
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-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-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14424032) is 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-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-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-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-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(CCc3ccc(OC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is OGZNCMYJOCJGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4OS/c1-16(2)32-19-11-8-18(9-12-19)10-13-20-14-22-25(21-6-4-5-7-23(21)27)28-15-24-30-29-17(3)31(24)26(22)33-20/h4-9,11-12,14,16H,10,13,15H2,1-3H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-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 477.03 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-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 14424032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).