11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole

C34H19N3OS — CID 130333657

IUPAC11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)32-31-23-14-6-9-17-30(23)39-33(31)36-34(35-32)37-26-15-7-4-12-21(26)24-19-29-25(18-27(24)37)22-13-5-8-16-28(22)38-29/h1-19H
InChIKeyBOLLFEHFKLHBMK-UHFFFAOYSA-N
MW517.61 g/mol
LogP9.51
Rot. Bonds2

About 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole

11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole (PubChem CID 130333657) has the molecular formula C34H19N3OS and a molecular weight of 517.61 g/mol. Its IUPAC name is 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole
PubChem CID130333657
Molecular FormulaC34H19N3OS
Molecular Weight517.61 g/mol
Exact Mass517.12
IUPAC Name11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)32-31-23-14-6-9-17-30(23)39-33(31)36-34(35-32)37-26-15-7-4-12-21(26)24-19-29-25(18-27(24)37)22-13-5-8-16-28(22)38-29/h1-19H
InChIKeyBOLLFEHFKLHBMK-UHFFFAOYSA-N
XLogP9.51
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole (CID 130333657) is 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2nc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole?
The InChIKey is BOLLFEHFKLHBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)32-31-23-14-6-9-17-30(23)39-33(31)36-34(35-32)37-26-15-7-4-12-21(26)24-19-29-25(18-27(24)37)22-13-5-8-16-28(22)38-29/h1-19H.
What are the key properties of 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole?
11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole has a molecular weight of 517.61 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 130333657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).