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

C27H27ClN4S — CID 10695884

IUPAC7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H27ClN4S/c1-17(2)14-20-10-8-19(9-11-20)12-13-21-15-23-26(22-6-4-5-7-24(22)28)29-16-25-31-30-18(3)32(25)27(23)33-21/h4-11,15,17H,12-14,16H2,1-3H3
InChIKeyUNRYNEUZUOGHCV-UHFFFAOYSA-N
MW475.06 g/mol
LogP6.63
Rot. Bonds6

About 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 10695884) has the molecular formula C27H27ClN4S and a molecular weight of 475.06 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID10695884
Molecular FormulaC27H27ClN4S
Molecular Weight475.06 g/mol
Exact Mass474.16
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H27ClN4S/c1-17(2)14-20-10-8-19(9-11-20)12-13-21-15-23-26(22-6-4-5-7-24(22)28)29-16-25-31-30-18(3)32(25)27(23)33-21/h4-11,15,17H,12-14,16H2,1-3H3
InChIKeyUNRYNEUZUOGHCV-UHFFFAOYSA-N
XLogP6.63
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 10695884) is 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]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(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is UNRYNEUZUOGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4S/c1-17(2)14-20-10-8-19(9-11-20)12-13-21-15-23-26(22-6-4-5-7-24(22)28)29-16-25-31-30-18(3)32(25)27(23)33-21/h4-11,15,17H,12-14,16H2,1-3H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]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-(2-methylpropyl)phenyl]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 475.06 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]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 10695884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).