4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C37H20N4OS — CID 134361366

IUPAC4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ncccc4c4c5ccccc5c5c6ccccc6sc5c43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C37H20N4OS/c1-2-11-21(12-3-1)31-34-32(24-15-6-8-18-27(24)42-34)40-37(39-31)41-33-29(26-17-10-20-38-36(26)41)22-13-4-5-14-23(22)30-25-16-7-9-19-28(25)43-35(30)33/h1-20H
InChIKeyQHJRPNHCYLJHPO-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134361366) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134361366
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ncccc4c4c5ccccc5c5c6ccccc6sc5c43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C37H20N4OS/c1-2-11-21(12-3-1)31-34-32(24-15-6-8-18-27(24)42-34)40-37(39-31)41-33-29(26-17-10-20-38-36(26)41)22-13-4-5-14-23(22)30-25-16-7-9-19-28(25)43-35(30)33/h1-20H
InChIKeyQHJRPNHCYLJHPO-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-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-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-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 134361366) is 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ncccc4c4c5ccccc5c5c6ccccc6sc5c43)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is QHJRPNHCYLJHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-2-11-21(12-3-1)31-34-32(24-15-6-8-18-27(24)42-34)40-37(39-31)41-33-29(26-17-10-20-38-36(26)41)22-13-4-5-14-23(22)30-25-16-7-9-19-28(25)43-35(30)33/h1-20H.
What are the key properties of 4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-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-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134361366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).