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

C27H27ClN4S — CID 10624368

IUPAC4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCc1ccc(CCc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1
InChIInChI=1S/C27H27ClN4S/c1-3-4-7-19-10-12-20(13-11-19)14-15-21-16-23-26(22-8-5-6-9-24(22)28)29-17-25-31-30-18(2)32(25)27(23)33-21/h5-6,8-13,16H,3-4,7,14-15,17H2,1-2H3
InChIKeyKYAWBGDNKNBOJF-UHFFFAOYSA-N
MW475.06 g/mol
LogP6.77
Rot. Bonds7

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

4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 10624368) has the molecular formula C27H27ClN4S and a molecular weight of 475.06 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID10624368
Molecular FormulaC27H27ClN4S
Molecular Weight475.06 g/mol
Exact Mass474.16
IUPAC Name4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCc1ccc(CCc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1
InChIInChI=1S/C27H27ClN4S/c1-3-4-7-19-10-12-20(13-11-19)14-15-21-16-23-26(22-8-5-6-9-24(22)28)29-17-25-31-30-18(2)32(25)27(23)33-21/h5-6,8-13,16H,3-4,7,14-15,17H2,1-2H3
InChIKeyKYAWBGDNKNBOJF-UHFFFAOYSA-N
XLogP6.77
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-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 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 10624368) is 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-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 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CCCCc1ccc(CCc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is KYAWBGDNKNBOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4S/c1-3-4-7-19-10-12-20(13-11-19)14-15-21-16-23-26(22-8-5-6-9-24(22)28)29-17-25-31-30-18(2)32(25)27(23)33-21/h5-6,8-13,16H,3-4,7,14-15,17H2,1-2H3.
What are the key properties of 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-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 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethyl]-7-(2-chlorophenyl)-13-methyl-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 10624368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).