2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C24H25FN3OS2+ — CID 5049158

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2F)n1CCC[NH+]1CCCC1
InChIInChI=1S/C24H24FN3OS2/c25-19-10-3-1-8-17(19)16-30-24-26-21-18-9-2-4-11-20(18)31-22(21)23(29)28(24)15-7-14-27-12-5-6-13-27/h1-4,8-11H,5-7,12-16H2/p+1
InChIKeyFRFRMBIVEVEWLV-UHFFFAOYSA-O
MW454.62 g/mol
LogP4.11
Rot. Bonds7

About 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 5049158) has the molecular formula C24H25FN3OS2+ and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID5049158
Molecular FormulaC24H25FN3OS2+
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2F)n1CCC[NH+]1CCCC1
InChIInChI=1S/C24H24FN3OS2/c25-19-10-3-1-8-17(19)16-30-24-26-21-18-9-2-4-11-20(18)31-22(21)23(29)28(24)15-7-14-27-12-5-6-13-27/h1-4,8-11H,5-7,12-16H2/p+1
InChIKeyFRFRMBIVEVEWLV-UHFFFAOYSA-O
XLogP4.11
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 5049158) is 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1c2sc3ccccc3c2nc(SCc2ccccc2F)n1CCC[NH+]1CCCC1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is FRFRMBIVEVEWLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24FN3OS2/c25-19-10-3-1-8-17(19)16-30-24-26-21-18-9-2-4-11-20(18)31-22(21)23(29)28(24)15-7-14-27-12-5-6-13-27/h1-4,8-11H,5-7,12-16H2/p+1.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 454.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5049158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).