N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide

C25H24FN3O5S — CID 22428211

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)cc1OC
InChIInChI=1S/C25H24FN3O5S/c1-33-20-8-7-16(13-21(20)34-2)9-11-27-22(30)15-29-24(31)23-19(10-12-35-23)28(25(29)32)14-17-5-3-4-6-18(17)26/h3-8,10,12-13H,9,11,14-15H2,1-2H3,(H,27,30)
InChIKeyDEKGXLHKHSYQBH-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.79
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide (PubChem CID 22428211) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
PubChem CID22428211
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)cc1OC
InChIInChI=1S/C25H24FN3O5S/c1-33-20-8-7-16(13-21(20)34-2)9-11-27-22(30)15-29-24(31)23-19(10-12-35-23)28(25(29)32)14-17-5-3-4-6-18(17)26/h3-8,10,12-13H,9,11,14-15H2,1-2H3,(H,27,30)
InChIKeyDEKGXLHKHSYQBH-UHFFFAOYSA-N
XLogP2.79
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide (CID 22428211) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide is COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The InChIKey is DEKGXLHKHSYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-33-20-8-7-16(13-21(20)34-2)9-11-27-22(30)15-29-24(31)23-19(10-12-35-23)28(25(29)32)14-17-5-3-4-6-18(17)26/h3-8,10,12-13H,9,11,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide has a molecular weight of 497.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 22428211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).