N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C24H22FN3O2S — CID 4119820

IUPACN-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)c(C)c1
InChIInChI=1S/C24H22FN3O2S/c1-13-5-10-19(14(2)11-13)27-22(29)15(3)28-12-26-23-21(24(28)30)20(16(4)31-23)17-6-8-18(25)9-7-17/h5-12,15H,1-4H3,(H,27,29)
InChIKeyUPQSQPSHISGOIV-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.39
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 4119820) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID4119820
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC NameN-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)c(C)c1
InChIInChI=1S/C24H22FN3O2S/c1-13-5-10-19(14(2)11-13)27-22(29)15(3)28-12-26-23-21(24(28)30)20(16(4)31-23)17-6-8-18(25)9-7-17/h5-12,15H,1-4H3,(H,27,29)
InChIKeyUPQSQPSHISGOIV-UHFFFAOYSA-N
XLogP5.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40840666
propan-2-yl (2R)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1088939
N-(5-chloro-2-methylphenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639372
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138
N-(2-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639137
N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4088480
N-(2,4-dimethylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638070
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639165
benzyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5007663
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5007669
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 4131312

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 4119820) is N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is UPQSQPSHISGOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-13-5-10-19(14(2)11-13)27-22(29)15(3)28-12-26-23-21(24(28)30)20(16(4)31-23)17-6-8-18(25)9-7-17/h5-12,15H,1-4H3,(H,27,29).
What are the key properties of N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 435.52 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 4119820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).