4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

C38H22N4OS — CID 118245411

IUPAC4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5ncnc6c5oc5ccccc56)cc4)cc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C38H22N4OS/c1-2-8-27(9-3-1)38-41-33(37-35(42-38)29-11-5-7-13-31(29)44-37)26-20-16-24(17-21-26)23-14-18-25(19-15-23)32-36-34(40-22-39-32)28-10-4-6-12-30(28)43-36/h1-22H
InChIKeyOFIIFXLAWUASTE-UHFFFAOYSA-N
MW582.69 g/mol
LogP10.20
Rot. Bonds4

About 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245411) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245411
Molecular FormulaC38H22N4OS
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5ncnc6c5oc5ccccc56)cc4)cc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C38H22N4OS/c1-2-8-27(9-3-1)38-41-33(37-35(42-38)29-11-5-7-13-31(29)44-37)26-20-16-24(17-21-26)23-14-18-25(19-15-23)32-36-34(40-22-39-32)28-10-4-6-12-30(28)43-36/h1-22H
InChIKeyOFIIFXLAWUASTE-UHFFFAOYSA-N
XLogP10.20
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 118245411) is 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ncnc6c5oc5ccccc56)cc4)cc3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OFIIFXLAWUASTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-2-8-27(9-3-1)38-41-33(37-35(42-38)29-11-5-7-13-31(29)44-37)26-20-16-24(17-21-26)23-14-18-25(19-15-23)32-36-34(40-22-39-32)28-10-4-6-12-30(28)43-36/h1-22H.
What are the key properties of 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 582.69 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).