2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one

C18H18ClFN2OS2 — CID 3666949

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C18H18ClFN2OS2/c1-11(2)6-8-22-17(23)16-15(7-9-24-16)21-18(22)25-10-12-13(19)4-3-5-14(12)20/h3-5,7,9,11H,6,8,10H2,1-2H3
InChIKeyNNOZPWNIFFEEJC-UHFFFAOYSA-N
MW396.94 g/mol
LogP5.59
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 3666949) has the molecular formula C18H18ClFN2OS2 and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID3666949
Molecular FormulaC18H18ClFN2OS2
Molecular Weight396.94 g/mol
Exact Mass396.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C18H18ClFN2OS2/c1-11(2)6-8-22-17(23)16-15(7-9-24-16)21-18(22)25-10-12-13(19)4-3-5-14(12)20/h3-5,7,9,11H,6,8,10H2,1-2H3
InChIKeyNNOZPWNIFFEEJC-UHFFFAOYSA-N
XLogP5.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (CID 3666949) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is CC(C)CCn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NNOZPWNIFFEEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2OS2/c1-11(2)6-8-22-17(23)16-15(7-9-24-16)21-18(22)25-10-12-13(19)4-3-5-14(12)20/h3-5,7,9,11H,6,8,10H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 396.94 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3666949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).