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

C22H15ClF3N3O2S — CID 44639176

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C22H15ClF3N3O2S/c1-12(19(30)28-17-9-14(22(24,25)26)7-8-16(17)23)29-11-27-20-15(21(29)31)10-18(32-20)13-5-3-2-4-6-13/h2-12H,1H3,(H,28,30)
InChIKeyVFCRUHZOTUBJLP-UHFFFAOYSA-N
MW477.90 g/mol
LogP6.00
Rot. Bonds4

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 44639176) has the molecular formula C22H15ClF3N3O2S and a molecular weight of 477.90 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID44639176
Molecular FormulaC22H15ClF3N3O2S
Molecular Weight477.90 g/mol
Exact Mass477.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C22H15ClF3N3O2S/c1-12(19(30)28-17-9-14(22(24,25)26)7-8-16(17)23)29-11-27-20-15(21(29)31)10-18(32-20)13-5-3-2-4-6-13/h2-12H,1H3,(H,28,30)
InChIKeyVFCRUHZOTUBJLP-UHFFFAOYSA-N
XLogP6.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-chlorophenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730268
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639165
N-(2-ethoxyphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638739
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 44640223
(2R)-N-(2-chlorophenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730262
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 23409763
2-ethoxyethyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
CID 4166482
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanamide
CID 40776195
3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409932
(2-chlorophenyl)methyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525484
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (CID 44639176) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is CC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is VFCRUHZOTUBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2S/c1-12(19(30)28-17-9-14(22(24,25)26)7-8-16(17)23)29-11-27-20-15(21(29)31)10-18(32-20)13-5-3-2-4-6-13/h2-12H,1H3,(H,28,30).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 477.90 g/mol, XLogP of 6.00, 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-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 44639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).