2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

C24H17FN3OS+ — CID 153464657

IUPAC2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(oc3nc(F)ccc32)c(-c2c3sc4ccccc4c3nc[n+]2C)c1C
InChIInChI=1S/C24H17FN3OS/c1-12-10-16-14-8-9-18(25)27-24(14)29-22(16)19(13(12)2)21-23-20(26-11-28(21)3)15-6-4-5-7-17(15)30-23/h4-11H,1-3H3/q+1
InChIKeyPVRYSLITNWQXMS-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.99
Rot. Bonds1

About 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464657) has the molecular formula C24H17FN3OS+ and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464657
Molecular FormulaC24H17FN3OS+
Molecular Weight414.49 g/mol
Exact Mass414.11
IUPAC Name2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(oc3nc(F)ccc32)c(-c2c3sc4ccccc4c3nc[n+]2C)c1C
InChIInChI=1S/C24H17FN3OS/c1-12-10-16-14-8-9-18(25)27-24(14)29-22(16)19(13(12)2)21-23-20(26-11-28(21)3)15-6-4-5-7-17(15)30-23/h4-11H,1-3H3/q+1
InChIKeyPVRYSLITNWQXMS-UHFFFAOYSA-N
XLogP5.99
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464657) is 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(oc3nc(F)ccc32)c(-c2c3sc4ccccc4c3nc[n+]2C)c1C.
What is the InChIKey of 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is PVRYSLITNWQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN3OS/c1-12-10-16-14-8-9-18(25)27-24(14)29-22(16)19(13(12)2)21-23-20(26-11-28(21)3)15-6-4-5-7-17(15)30-23/h4-11H,1-3H3/q+1.
What are the key properties of 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 414.49 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).