2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C24H21FN2O2S — CID 110832792

IUPAC2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2c(Cc3ccccc3)nc3sc(C)c(C)c3c2=O)ccc1F
InChIInChI=1S/C24H21FN2O2S/c1-14-11-18(9-10-19(14)25)20(28)13-27-21(12-17-7-5-4-6-8-17)26-23-22(24(27)29)15(2)16(3)30-23/h4-11H,12-13H2,1-3H3
InChIKeyYQRHCBYQJMDFLE-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.00
Rot. Bonds5

About 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 110832792) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID110832792
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2c(Cc3ccccc3)nc3sc(C)c(C)c3c2=O)ccc1F
InChIInChI=1S/C24H21FN2O2S/c1-14-11-18(9-10-19(14)25)20(28)13-27-21(12-17-7-5-4-6-8-17)26-23-22(24(27)29)15(2)16(3)30-23/h4-11H,12-13H2,1-3H3
InChIKeyYQRHCBYQJMDFLE-UHFFFAOYSA-N
XLogP5.00
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-(2-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]acetamide
CID 16672546
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899341
2-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739578
N-(2-benzylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 41032920
N-(2-benzoyl-4-chlorophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409438
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411045
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 2491903
N-(4-acetylphenyl)-2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2080880

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 110832792) is 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1cc(C(=O)Cn2c(Cc3ccccc3)nc3sc(C)c(C)c3c2=O)ccc1F.
What is the InChIKey of 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YQRHCBYQJMDFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-14-11-18(9-10-19(14)25)20(28)13-27-21(12-17-7-5-4-6-8-17)26-23-22(24(27)29)15(2)16(3)30-23/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110832792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).