2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C24H18ClF3N4O4S — CID 46246524

IUPAC2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C24H18ClF3N4O4S/c25-16-7-3-1-5-14(16)11-29-19(33)12-32-22(35)21-18(9-10-37-21)31(23(32)36)13-20(34)30-17-8-4-2-6-15(17)24(26,27)28/h1-10H,11-13H2,(H,29,33)(H,30,34)
InChIKeyBFMHNCFEOWFTRV-UHFFFAOYSA-N
MW550.95 g/mol
LogP3.85
Rot. Bonds7

About 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 46246524) has the molecular formula C24H18ClF3N4O4S and a molecular weight of 550.95 g/mol. Its IUPAC name is 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID46246524
Molecular FormulaC24H18ClF3N4O4S
Molecular Weight550.95 g/mol
Exact Mass550.07
IUPAC Name2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C24H18ClF3N4O4S/c25-16-7-3-1-5-14(16)11-29-19(33)12-32-22(35)21-18(9-10-37-21)31(23(32)36)13-20(34)30-17-8-4-2-6-15(17)24(26,27)28/h1-10H,11-13H2,(H,29,33)(H,30,34)
InChIKeyBFMHNCFEOWFTRV-UHFFFAOYSA-N
XLogP3.85
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.95
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923538
3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 15988979
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
CID 46923527
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486250
N-(2,3-dichlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428217
N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926510
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246561
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 2134757
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46922842
N-[(2-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000500

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 46246524) is 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O)NCc1ccccc1Cl.
What is the InChIKey of 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BFMHNCFEOWFTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O4S/c25-16-7-3-1-5-14(16)11-29-19(33)12-32-22(35)21-18(9-10-37-21)31(23(32)36)13-20(34)30-17-8-4-2-6-15(17)24(26,27)28/h1-10H,11-13H2,(H,29,33)(H,30,34).
What are the key properties of 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 550.95 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46246524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).