7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C26H16ClN5S2 — CID 15084152

IUPAC7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccc(-c4ccccn4)s3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H16ClN5S2/c1-16-30-31-24-15-29-25(19-6-2-3-7-21(19)27)20-14-18(34-26(20)32(16)24)10-9-17-11-12-23(33-17)22-8-4-5-13-28-22/h2-8,11-14H,15H2,1H3
InChIKeyYABUSIXMDKQDQO-UHFFFAOYSA-N
MW498.04 g/mol
LogP6.16
Rot. Bonds2

About 7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 15084152) has the molecular formula C26H16ClN5S2 and a molecular weight of 498.04 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID15084152
Molecular FormulaC26H16ClN5S2
Molecular Weight498.04 g/mol
Exact Mass497.05
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccc(-c4ccccn4)s3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H16ClN5S2/c1-16-30-31-24-15-29-25(19-6-2-3-7-21(19)27)20-14-18(34-26(20)32(16)24)10-9-17-11-12-23(33-17)22-8-4-5-13-28-22/h2-8,11-14H,15H2,1H3
InChIKeyYABUSIXMDKQDQO-UHFFFAOYSA-N
XLogP6.16
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 15084152) is 7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(C#Cc3ccc(-c4ccccn4)s3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is YABUSIXMDKQDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN5S2/c1-16-30-31-24-15-29-25(19-6-2-3-7-21(19)27)20-14-18(34-26(20)32(16)24)10-9-17-11-12-23(33-17)22-8-4-5-13-28-22/h2-8,11-14H,15H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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 498.04 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-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 15084152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).