3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C21H23FN2O2S2 — CID 22830706

IUPAC3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SC(C)C(=O)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23FN2O2S2/c1-5-6-11-24-20(26)17-12(2)13(3)27-19(17)23-21(24)28-14(4)18(25)15-7-9-16(22)10-8-15/h7-10,14H,5-6,11H2,1-4H3
InChIKeyKRHDXGPGXUSYMN-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.38
Rot. Bonds7

About 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 22830706) has the molecular formula C21H23FN2O2S2 and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID22830706
Molecular FormulaC21H23FN2O2S2
Molecular Weight418.56 g/mol
Exact Mass418.12
IUPAC Name3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SC(C)C(=O)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23FN2O2S2/c1-5-6-11-24-20(26)17-12(2)13(3)27-19(17)23-21(24)28-14(4)18(25)15-7-9-16(22)10-8-15/h7-10,14H,5-6,11H2,1-4H3
InChIKeyKRHDXGPGXUSYMN-UHFFFAOYSA-N
XLogP5.38
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 55309369
3-ethyl-2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2468538
2-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739578
5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2589567
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-cyanophenyl)propanamide
CID 42978770
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 42979358
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321
2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7905980
(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 42009059
(2R)-N-(ethylcarbamoyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2491910
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 2491903
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 22830706) is 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCCCn1c(SC(C)C(=O)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KRHDXGPGXUSYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S2/c1-5-6-11-24-20(26)17-12(2)13(3)27-19(17)23-21(24)28-14(4)18(25)15-7-9-16(22)10-8-15/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 418.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 22830706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).