N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

C23H17ClF3N3O2S — CID 44639165

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(C(C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C23H17ClF3N3O2S/c1-12(20(31)29-17-10-15(23(25,26)27)8-9-16(17)24)30-11-28-21-19(22(30)32)18(13(2)33-21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,29,31)
InChIKeyZVFXYGXUIDIZHY-UHFFFAOYSA-N
MW491.92 g/mol
LogP6.31
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 44639165) has the molecular formula C23H17ClF3N3O2S and a molecular weight of 491.92 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID44639165
Molecular FormulaC23H17ClF3N3O2S
Molecular Weight491.92 g/mol
Exact Mass491.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(C(C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C23H17ClF3N3O2S/c1-12(20(31)29-17-10-15(23(25,26)27)8-9-16(17)24)30-11-28-21-19(22(30)32)18(13(2)33-21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,29,31)
InChIKeyZVFXYGXUIDIZHY-UHFFFAOYSA-N
XLogP6.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639176
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
(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40840666
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639238
N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4119820
N-(5-chloro-2-methylphenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639372
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 69058067
(2R)-N-(2-chlorophenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730268
3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40858938
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-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (CID 44639165) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn(C(C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1-c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is ZVFXYGXUIDIZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2S/c1-12(20(31)29-17-10-15(23(25,26)27)8-9-16(17)24)30-11-28-21-19(22(30)32)18(13(2)33-21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,29,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 491.92 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 44639165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).