4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C37H20N4OS — CID 118506467

IUPAC4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)31-35-32(25-14-5-8-16-29(25)42-35)40-37(39-31)41-28-15-7-4-12-22(28)27-20-38-33-26(34(27)41)19-18-24-23-13-6-9-17-30(23)43-36(24)33/h1-20H
InChIKeyILQMGVORPHNTDP-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118506467) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118506467
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)31-35-32(25-14-5-8-16-29(25)42-35)40-37(39-31)41-28-15-7-4-12-22(28)27-20-38-33-26(34(27)41)19-18-24-23-13-6-9-17-30(23)43-36(24)33/h1-20H
InChIKeyILQMGVORPHNTDP-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 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 118506467) is 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ILQMGVORPHNTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)31-35-32(25-14-5-8-16-29(25)42-35)40-37(39-31)41-28-15-7-4-12-22(28)27-20-38-33-26(34(27)41)19-18-24-23-13-6-9-17-30(23)43-36(24)33/h1-20H.
What are the key properties of 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine 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 4-phenyl-2-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118506467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).