5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C28H15F2N3S — CID 122524690

IUPAC5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESFc1cc(F)nc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)n1
InChIInChI=1S/C28H15F2N3S/c29-24-15-25(30)32-28(31-24)16-9-11-17(12-10-16)33-21-7-3-1-6-20(21)26-22(33)14-13-19-18-5-2-4-8-23(18)34-27(19)26/h1-15H
InChIKeyACTGRYBQPQIUNY-UHFFFAOYSA-N
MW463.51 g/mol
LogP7.89
Rot. Bonds2

About 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 122524690) has the molecular formula C28H15F2N3S and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID122524690
Molecular FormulaC28H15F2N3S
Molecular Weight463.51 g/mol
Exact Mass463.10
IUPAC Name5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESFc1cc(F)nc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)n1
InChIInChI=1S/C28H15F2N3S/c29-24-15-25(30)32-28(31-24)16-9-11-17(12-10-16)33-21-7-3-1-6-20(21)26-22(33)14-13-19-18-5-2-4-8-23(18)34-27(19)26/h1-15H
InChIKeyACTGRYBQPQIUNY-UHFFFAOYSA-N
XLogP7.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 122524690) is 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is Fc1cc(F)nc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc2)n1.
What is the InChIKey of 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is ACTGRYBQPQIUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F2N3S/c29-24-15-25(30)32-28(31-24)16-9-11-17(12-10-16)33-21-7-3-1-6-20(21)26-22(33)14-13-19-18-5-2-4-8-23(18)34-27(19)26/h1-15H.
What are the key properties of 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 463.51 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-difluoropyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 122524690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).