2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one

C18H19FN2OS2 — CID 53331656

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2ccccc2F)nc2ccsc2c1=O
InChIInChI=1S/C18H19FN2OS2/c1-2-3-6-10-21-17(22)16-15(9-11-23-16)20-18(21)24-12-13-7-4-5-8-14(13)19/h4-5,7-9,11H,2-3,6,10,12H2,1H3
InChIKeyYBZJDELSZMRXRI-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.08
Rot. Bonds7

About 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one

2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one (PubChem CID 53331656) has the molecular formula C18H19FN2OS2 and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
PubChem CID53331656
Molecular FormulaC18H19FN2OS2
Molecular Weight362.50 g/mol
Exact Mass362.09
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(SCc2ccccc2F)nc2ccsc2c1=O
InChIInChI=1S/C18H19FN2OS2/c1-2-3-6-10-21-17(22)16-15(9-11-23-16)20-18(21)24-12-13-7-4-5-8-14(13)19/h4-5,7-9,11H,2-3,6,10,12H2,1H3
InChIKeyYBZJDELSZMRXRI-UHFFFAOYSA-N
XLogP5.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one (CID 53331656) is 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one is CCCCCn1c(SCc2ccccc2F)nc2ccsc2c1=O.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is YBZJDELSZMRXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS2/c1-2-3-6-10-21-17(22)16-15(9-11-23-16)20-18(21)24-12-13-7-4-5-8-14(13)19/h4-5,7-9,11H,2-3,6,10,12H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one?
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 362.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).