6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one

C23H20FN3O2S — CID 58851842

IUPAC6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1N1CCCC1
InChIInChI=1S/C23H20FN3O2S/c1-29-20-12-17(8-9-19(20)26-10-2-3-11-26)27-14-25-18-13-21(30-22(18)23(27)28)15-4-6-16(24)7-5-15/h4-9,12-14H,2-3,10-11H2,1H3
InChIKeyHTRYGAHVUFGVTI-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.86
Rot. Bonds4

About 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one

6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 58851842) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID58851842
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1N1CCCC1
InChIInChI=1S/C23H20FN3O2S/c1-29-20-12-17(8-9-19(20)26-10-2-3-11-26)27-14-25-18-13-21(30-22(18)23(27)28)15-4-6-16(24)7-5-15/h4-9,12-14H,2-3,10-11H2,1H3
InChIKeyHTRYGAHVUFGVTI-UHFFFAOYSA-N
XLogP4.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one (CID 58851842) is 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1N1CCCC1.
What is the InChIKey of 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HTRYGAHVUFGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-29-20-12-17(8-9-19(20)26-10-2-3-11-26)27-14-25-18-13-21(30-22(18)23(27)28)15-4-6-16(24)7-5-15/h4-9,12-14H,2-3,10-11H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 421.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58851842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).