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

C23H17F4N3O2S — CID 40840666

IUPAC(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1sc2ncn([C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H17F4N3O2S/c1-12(20(31)29-17-6-4-3-5-16(17)23(25,26)27)30-11-28-21-19(22(30)32)18(13(2)33-21)14-7-9-15(24)10-8-14/h3-12H,1-2H3,(H,29,31)/t12-/m0/s1
InChIKeyCFTSAROBKISOOG-LBPRGKRZSA-N
MW475.47 g/mol
LogP5.79
Rot. Bonds4

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

(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 40840666) has the molecular formula C23H17F4N3O2S and a molecular weight of 475.47 g/mol. Its IUPAC name is (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID40840666
Molecular FormulaC23H17F4N3O2S
Molecular Weight475.47 g/mol
Exact Mass475.10
IUPAC Name(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1sc2ncn([C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H17F4N3O2S/c1-12(20(31)29-17-6-4-3-5-16(17)23(25,26)27)30-11-28-21-19(22(30)32)18(13(2)33-21)14-7-9-15(24)10-8-14/h3-12H,1-2H3,(H,29,31)/t12-/m0/s1
InChIKeyCFTSAROBKISOOG-LBPRGKRZSA-N
XLogP5.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4119820
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138
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
5-methyl-4-oxo-3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44640263
N-(2-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639137
propan-2-yl (2R)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1088939
benzyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5007663
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
2-[5-(4-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 44640278
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 16805574
N-(5-chloro-2-methylphenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 40840666) is (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is Cc1sc2ncn([C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CFTSAROBKISOOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H17F4N3O2S/c1-12(20(31)29-17-6-4-3-5-16(17)23(25,26)27)30-11-28-21-19(22(30)32)18(13(2)33-21)14-7-9-15(24)10-8-14/h3-12H,1-2H3,(H,29,31)/t12-/m0/s1.
What are the key properties of (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 475.47 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 40840666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).