3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine

C48H27N3OS — CID 134224848

IUPAC3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2nc3oc4ccccc4c3nc2-c2cccc(-n3c4cc5ccccc5cc4c4cc5c(cc43)sc3c4ccccc4ccc53)c2)cc1
InChIInChI=1S/C48H27N3OS/c1-2-12-29(13-3-1)44-45(49-46-36-19-8-9-20-42(36)52-48(46)50-44)32-16-10-17-33(23-32)51-40-25-31-15-5-4-14-30(31)24-37(40)38-26-39-35-22-21-28-11-6-7-18-34(28)47(35)53-43(39)27-41(38)51/h1-27H
InChIKeyRNLNEDLJSQNUMF-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine

3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine (PubChem CID 134224848) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine
PubChem CID134224848
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2nc3oc4ccccc4c3nc2-c2cccc(-n3c4cc5ccccc5cc4c4cc5c(cc43)sc3c4ccccc4ccc53)c2)cc1
InChIInChI=1S/C48H27N3OS/c1-2-12-29(13-3-1)44-45(49-46-36-19-8-9-20-42(36)52-48(46)50-44)32-16-10-17-33(23-32)51-40-25-31-15-5-4-14-30(31)24-37(40)38-26-39-35-22-21-28-11-6-7-18-34(28)47(35)53-43(39)27-41(38)51/h1-27H
InChIKeyRNLNEDLJSQNUMF-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine (CID 134224848) is 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine is c1ccc(-c2nc3oc4ccccc4c3nc2-c2cccc(-n3c4cc5ccccc5cc4c4cc5c(cc43)sc3c4ccccc4ccc53)c2)cc1.
What is the InChIKey of 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is RNLNEDLJSQNUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-12-29(13-3-1)44-45(49-46-36-19-8-9-20-42(36)52-48(46)50-44)32-16-10-17-33(23-32)51-40-25-31-15-5-4-14-30(31)24-37(40)38-26-39-35-22-21-28-11-6-7-18-34(28)47(35)53-43(39)27-41(38)51/h1-27H.
What are the key properties of 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 134224848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).