4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

C20H22N4O4S — CID 15992023

IUPAC4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(CC(N)=O)c2=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-13-4-6-14(7-5-13)11-22-17(26)3-2-9-23-19(27)18-15(8-10-29-18)24(20(23)28)12-16(21)25/h4-8,10H,2-3,9,11-12H2,1H3,(H2,21,25)(H,22,26)
InChIKeyHJWXGBMKWCWUMR-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.12
Rot. Bonds8

About 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 15992023) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID15992023
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(CC(N)=O)c2=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-13-4-6-14(7-5-13)11-22-17(26)3-2-9-23-19(27)18-15(8-10-29-18)24(20(23)28)12-16(21)25/h4-8,10H,2-3,9,11-12H2,1H3,(H2,21,25)(H,22,26)
InChIKeyHJWXGBMKWCWUMR-UHFFFAOYSA-N
XLogP1.12
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126
4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428131
N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428207
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
2-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 18592412
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46922860
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989111
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989069
N-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314
N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428299
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 46923263

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 15992023) is 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(CC(N)=O)c2=O)cc1.
What is the InChIKey of 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is HJWXGBMKWCWUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-4-6-14(7-5-13)11-22-17(26)3-2-9-23-19(27)18-15(8-10-29-18)24(20(23)28)12-16(21)25/h4-8,10H,2-3,9,11-12H2,1H3,(H2,21,25)(H,22,26).
What are the key properties of 4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 414.49 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 15992023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).