4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide

C21H18N4O5S — CID 22428340

IUPAC4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21
InChIInChI=1S/C21H18N4O5S/c22-17(26)12-24-16-7-9-31-18(16)20(28)25(21(24)29)11-13-3-5-14(6-4-13)19(27)23-10-15-2-1-8-30-15/h1-9H,10-12H2,(H2,22,26)(H,23,27)
InChIKeySKMWPWIMSCJFBJ-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.28
Rot. Bonds7

About 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide

4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 22428340) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID22428340
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21
InChIInChI=1S/C21H18N4O5S/c22-17(26)12-24-16-7-9-31-18(16)20(28)25(21(24)29)11-13-3-5-14(6-4-13)19(27)23-10-15-2-1-8-30-15/h1-9H,10-12H2,(H2,22,26)(H,23,27)
InChIKeySKMWPWIMSCJFBJ-UHFFFAOYSA-N
XLogP1.28
TPSA129.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide
CID 22428267
N-(4-chlorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486111
4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 22429669
N-(furan-2-ylmethyl)-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 15995765
N-(2,4-difluorophenyl)-2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428228
N-(furan-2-ylmethyl)-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246486
1-[(3-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486152
3-(furan-2-ylmethyl)-1-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486129
2-[4-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]-N-(furan-2-ylmethyl)acetamide
CID 6619277
4-(chloromethyl)-N-(furan-2-ylmethyl)benzamide
CID 43156226
4-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 27649984
N-(3-ethylphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486106

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide (CID 22428340) is 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide is NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21.
What is the InChIKey of 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is SKMWPWIMSCJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c22-17(26)12-24-16-7-9-31-18(16)20(28)25(21(24)29)11-13-3-5-14(6-4-13)19(27)23-10-15-2-1-8-30-15/h1-9H,10-12H2,(H2,22,26)(H,23,27).
What are the key properties of 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide?
4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 438.47 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 22428340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).