3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C25H19Cl2F3N4O4S — CID 3676338

IUPAC3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19Cl2F3N4O4S/c1-12-19-21(36)34(15-7-8-16(26)17(27)10-15)24(38)33(23(19)39-20(12)22(37)32(2)3)11-18(35)31-14-6-4-5-13(9-14)25(28,29)30/h4-10H,11H2,1-3H3,(H,31,35)
InChIKeyIAKRBVWVHFYOTE-UHFFFAOYSA-N
MW599.42 g/mol
LogP5.19
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3676338) has the molecular formula C25H19Cl2F3N4O4S and a molecular weight of 599.42 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3676338
Molecular FormulaC25H19Cl2F3N4O4S
Molecular Weight599.42 g/mol
Exact Mass598.05
IUPAC Name3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19Cl2F3N4O4S/c1-12-19-21(36)34(15-7-8-16(26)17(27)10-15)24(38)33(23(19)39-20(12)22(37)32(2)3)11-18(35)31-14-6-4-5-13(9-14)25(28,29)30/h4-10H,11H2,1-3H3,(H,31,35)
InChIKeyIAKRBVWVHFYOTE-UHFFFAOYSA-N
XLogP5.19
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 3676338) is 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IAKRBVWVHFYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N4O4S/c1-12-19-21(36)34(15-7-8-16(26)17(27)10-15)24(38)33(23(19)39-20(12)22(37)32(2)3)11-18(35)31-14-6-4-5-13(9-14)25(28,29)30/h4-10H,11H2,1-3H3,(H,31,35).
What are the key properties of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 599.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3676338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).