2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one

C18H13FN2O2S2 — CID 53335521

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C18H13FN2O2S2/c19-13-5-3-12(4-6-13)11-25-18-20-15-7-9-24-16(15)17(22)21(18)10-14-2-1-8-23-14/h1-9H,10-11H2
InChIKeySXOVOLIVPBWNMK-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.53
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 53335521) has the molecular formula C18H13FN2O2S2 and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID53335521
Molecular FormulaC18H13FN2O2S2
Molecular Weight372.45 g/mol
Exact Mass372.04
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C18H13FN2O2S2/c19-13-5-3-12(4-6-13)11-25-18-20-15-7-9-24-16(15)17(22)21(18)10-14-2-1-8-23-14/h1-9H,10-11H2
InChIKeySXOVOLIVPBWNMK-UHFFFAOYSA-N
XLogP4.53
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(furan-2-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 45491813
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
3-(furan-2-ylmethyl)-6-methyl-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920987
4-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26962068
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4550925
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 5095802
2-[(4-fluorophenyl)methylsulfanyl]-3-(6-oxo-1H-pyrazin-3-yl)thieno[3,2-d]pyrimidin-4-one
CID 178171340
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 53366555

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (CID 53335521) is 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2ccc(F)cc2)n1Cc1ccco1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SXOVOLIVPBWNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S2/c19-13-5-3-12(4-6-13)11-25-18-20-15-7-9-24-16(15)17(22)21(18)10-14-2-1-8-23-14/h1-9H,10-11H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 372.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53335521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).