N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide

C17H13ClF3N3O3S — CID 6486250

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
SMILESCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1=O
InChIInChI=1S/C17H13ClF3N3O3S/c1-2-23-15(26)14-12(5-6-28-14)24(16(23)27)8-13(25)22-11-4-3-9(18)7-10(11)17(19,20)21/h3-7H,2,8H2,1H3,(H,22,25)
InChIKeyMOUKABHYGRZELL-UHFFFAOYSA-N
MW431.82 g/mol
LogP3.56
Rot. Bonds4

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide (PubChem CID 6486250) has the molecular formula C17H13ClF3N3O3S and a molecular weight of 431.82 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
PubChem CID6486250
Molecular FormulaC17H13ClF3N3O3S
Molecular Weight431.82 g/mol
Exact Mass431.03
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
SMILESCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1=O
InChIInChI=1S/C17H13ClF3N3O3S/c1-2-23-15(26)14-12(5-6-28-14)24(16(23)27)8-13(25)22-11-4-3-9(18)7-10(11)17(19,20)21/h3-7H,2,8H2,1H3,(H,22,25)
InChIKeyMOUKABHYGRZELL-UHFFFAOYSA-N
XLogP3.56
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 54734505
N-(3,4-difluorophenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486231
2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46246524
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656
2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 50925725
N-(4-chloro-2-fluorophenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923932
N-(3-acetylphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486220
N-(3,4-dimethoxyphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486215
N-(5-chloro-2-methoxyphenyl)-2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46924072
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922823
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46923261

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide (CID 6486250) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide is CCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1=O.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
The InChIKey is MOUKABHYGRZELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S/c1-2-23-15(26)14-12(5-6-28-14)24(16(23)27)8-13(25)22-11-4-3-9(18)7-10(11)17(19,20)21/h3-7H,2,8H2,1H3,(H,22,25).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide has a molecular weight of 431.82 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 6486250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).