N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C21H16F2N4O5S — CID 22428228

IUPACN-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1ccco1
InChIInChI=1S/C21H16F2N4O5S/c22-12-3-4-15(14(23)8-12)25-18(29)11-26-16-5-7-33-19(16)20(30)27(21(26)31)10-17(28)24-9-13-2-1-6-32-13/h1-8H,9-11H2,(H,24,28)(H,25,29)
InChIKeyALFPUUPAVJYGJH-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.05
Rot. Bonds7

About N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 22428228) has the molecular formula C21H16F2N4O5S and a molecular weight of 474.45 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID22428228
Molecular FormulaC21H16F2N4O5S
Molecular Weight474.45 g/mol
Exact Mass474.08
IUPAC NameN-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1ccco1
InChIInChI=1S/C21H16F2N4O5S/c22-12-3-4-15(14(23)8-12)25-18(29)11-26-16-5-7-33-19(16)20(30)27(21(26)31)10-17(28)24-9-13-2-1-6-32-13/h1-8H,9-11H2,(H,24,28)(H,25,29)
InChIKeyALFPUUPAVJYGJH-UHFFFAOYSA-N
XLogP2.05
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-difluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486103
2-[3-(2,4-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 22428088
N-(4-chlorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486111
4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 18592307
3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 2134887
N-(furan-2-ylmethyl)-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246486
N-(3-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486106
4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 22428340
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 6502316
N-(2-fluorophenyl)-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199595
N-(4-chloro-2-fluorophenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923932
N-(2,5-difluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486318

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 22428228) is N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1ccco1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is ALFPUUPAVJYGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O5S/c22-12-3-4-15(14(23)8-12)25-18(29)11-26-16-5-7-33-19(16)20(30)27(21(26)31)10-17(28)24-9-13-2-1-6-32-13/h1-8H,9-11H2,(H,24,28)(H,25,29).
What are the key properties of N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 474.45 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 22428228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).