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

C18H19FN2OS2 — CID 3666948

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2cccc(F)c2)nc2ccsc2c1=O
InChIInChI=1S/C18H19FN2OS2/c1-12(2)6-8-21-17(22)16-15(7-9-23-16)20-18(21)24-11-13-4-3-5-14(19)10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyNVSVICAJDGWBKT-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.94
Rot. Bonds6

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

2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 3666948) has the molecular formula C18H19FN2OS2 and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID3666948
Molecular FormulaC18H19FN2OS2
Molecular Weight362.50 g/mol
Exact Mass362.09
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2cccc(F)c2)nc2ccsc2c1=O
InChIInChI=1S/C18H19FN2OS2/c1-12(2)6-8-21-17(22)16-15(7-9-23-16)20-18(21)24-11-13-4-3-5-14(19)10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyNVSVICAJDGWBKT-UHFFFAOYSA-N
XLogP4.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (CID 3666948) is 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is CC(C)CCn1c(SCc2cccc(F)c2)nc2ccsc2c1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NVSVICAJDGWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS2/c1-12(2)6-8-21-17(22)16-15(7-9-23-16)20-18(21)24-11-13-4-3-5-14(19)10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 362.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3666948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).