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

C28H30N4O5S — CID 22428131

IUPAC4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCCOc1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc(C)cc2)c(=O)c2sccc21
InChIInChI=1S/C28H30N4O5S/c1-3-37-23-8-5-4-7-21(23)30-25(34)18-32-22-14-16-38-26(22)27(35)31(28(32)36)15-6-9-24(33)29-17-20-12-10-19(2)11-13-20/h4-5,7-8,10-14,16H,3,6,9,15,17-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyKLKCLRHDEPHNRU-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.67
Rot. Bonds11

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

4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 22428131) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID22428131
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCCOc1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc(C)cc2)c(=O)c2sccc21
InChIInChI=1S/C28H30N4O5S/c1-3-37-23-8-5-4-7-21(23)30-25(34)18-32-22-14-16-38-26(22)27(35)31(28(32)36)15-6-9-24(33)29-17-20-12-10-19(2)11-13-20/h4-5,7-8,10-14,16H,3,6,9,15,17-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyKLKCLRHDEPHNRU-UHFFFAOYSA-N
XLogP3.67
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
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
N-(3-methoxyphenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15989128
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168
N-(4-bromophenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428207
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 46247817
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46922860
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922668
2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 50925725
5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50762916
N-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 22428131) is 4-[1-[2-(2-ethoxyanilino)-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-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc(C)cc2)c(=O)c2sccc21.
What is the InChIKey of 4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is KLKCLRHDEPHNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-3-37-23-8-5-4-7-21(23)30-25(34)18-32-22-14-16-38-26(22)27(35)31(28(32)36)15-6-9-24(33)29-17-20-12-10-19(2)11-13-20/h4-5,7-8,10-14,16H,3,6,9,15,17-18H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 534.64 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 22428131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).