4-[2-(4-butylphenyl)ethynyl]-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

C27H23ClN4S — CID 15084140

IUPAC4-[2-(4-butylphenyl)ethynyl]-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(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1
InChIInChI=1S/C27H23ClN4S/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,3-4,7,17H2,1-2H3
InChIKeyXVNOSGFCQKRTAU-UHFFFAOYSA-N
MW471.03 g/mol
LogP6.38
Rot. Bonds4

About 4-[2-(4-butylphenyl)ethynyl]-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)ethynyl]-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 15084140) has the molecular formula C27H23ClN4S and a molecular weight of 471.03 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethynyl]-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)ethynyl]-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 CID15084140
Molecular FormulaC27H23ClN4S
Molecular Weight471.03 g/mol
Exact Mass470.13
IUPAC Name4-[2-(4-butylphenyl)ethynyl]-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(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1
InChIInChI=1S/C27H23ClN4S/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,3-4,7,17H2,1-2H3
InChIKeyXVNOSGFCQKRTAU-UHFFFAOYSA-N
XLogP6.38
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.03
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-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)ethynyl]-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 15084140) is 4-[2-(4-butylphenyl)ethynyl]-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)ethynyl]-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)ethynyl]-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(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethynyl]-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 XVNOSGFCQKRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4S/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,3-4,7,17H2,1-2H3.
What are the key properties of 4-[2-(4-butylphenyl)ethynyl]-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)ethynyl]-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 471.03 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethynyl]-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 15084140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).