2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine

C37H20N4OS — CID 129290256

IUPAC2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2nc3c(nc2-n2c4ccccc4c4c5sc6ccccc6c5c5ccccc5c42)oc2ccccc23)nc1
InChIInChI=1S/C37H20N4OS/c1-2-12-22-21(11-1)30-25-15-5-8-19-29(25)43-35(30)31-23-13-3-6-17-27(23)41(34(22)31)36-33(26-16-9-10-20-38-26)39-32-24-14-4-7-18-28(24)42-37(32)40-36/h1-20H
InChIKeyMPQOTJBPHKQCDT-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine

2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 129290256) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID129290256
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2nc3c(nc2-n2c4ccccc4c4c5sc6ccccc6c5c5ccccc5c42)oc2ccccc23)nc1
InChIInChI=1S/C37H20N4OS/c1-2-12-22-21(11-1)30-25-15-5-8-19-29(25)43-35(30)31-23-13-3-6-17-27(23)41(34(22)31)36-33(26-16-9-10-20-38-26)39-32-24-14-4-7-18-28(24)42-37(32)40-36/h1-20H
InChIKeyMPQOTJBPHKQCDT-UHFFFAOYSA-N
XLogP10.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine (CID 129290256) is 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine is c1ccc(-c2nc3c(nc2-n2c4ccccc4c4c5sc6ccccc6c5c5ccccc5c42)oc2ccccc23)nc1.
What is the InChIKey of 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is MPQOTJBPHKQCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-2-12-22-21(11-1)30-25-15-5-8-19-29(25)43-35(30)31-23-13-3-6-17-27(23)41(34(22)31)36-33(26-16-9-10-20-38-26)39-32-24-14-4-7-18-28(24)42-37(32)40-36/h1-20H.
What are the key properties of 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine?
2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 568.66 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-3-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 129290256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).