1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine

C34H19N3OS — CID 118243351

IUPAC1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)Cc1c(-c3ccc4oc5ccc(-c6nccc7c6sc6ccccc67)cc5c4c3)ncnc1-2
InChIInChI=1S/C34H19N3OS/c1-2-6-22-19(5-1)15-27-31(36-18-37-33(22)27)20-9-11-28-25(16-20)26-17-21(10-12-29(26)38-28)32-34-24(13-14-35-32)23-7-3-4-8-30(23)39-34/h1-14,16-18H,15H2
InChIKeyYPWDGOMFVKZEQC-UHFFFAOYSA-N
MW517.61 g/mol
LogP9.04
Rot. Bonds2

About 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine

1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 118243351) has the molecular formula C34H19N3OS and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID118243351
Molecular FormulaC34H19N3OS
Molecular Weight517.61 g/mol
Exact Mass517.12
IUPAC Name1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)Cc1c(-c3ccc4oc5ccc(-c6nccc7c6sc6ccccc67)cc5c4c3)ncnc1-2
InChIInChI=1S/C34H19N3OS/c1-2-6-22-19(5-1)15-27-31(36-18-37-33(22)27)20-9-11-28-25(16-20)26-17-21(10-12-29(26)38-28)32-34-24(13-14-35-32)23-7-3-4-8-30(23)39-34/h1-14,16-18H,15H2
InChIKeyYPWDGOMFVKZEQC-UHFFFAOYSA-N
XLogP9.04
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine (CID 118243351) is 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)Cc1c(-c3ccc4oc5ccc(-c6nccc7c6sc6ccccc67)cc5c4c3)ncnc1-2.
What is the InChIKey of 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is YPWDGOMFVKZEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3OS/c1-2-6-22-19(5-1)15-27-31(36-18-37-33(22)27)20-9-11-28-25(16-20)26-17-21(10-12-29(26)38-28)32-34-24(13-14-35-32)23-7-3-4-8-30(23)39-34/h1-14,16-18H,15H2.
What are the key properties of 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine?
1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 517.61 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 118243351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).