2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide

C28H23N3O4S — CID 39337235

IUPAC2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide
SMILESCOc1ccc(-c2csc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H23N3O4S/c1-35-22-14-12-20(13-15-22)23-18-36-27-25(23)26(33)30(16-19-8-4-2-5-9-19)28(34)31(27)17-24(32)29-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,29,32)
InChIKeyJEYNWLGVCPOQJC-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.59
Rot. Bonds7

About 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide

2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide (PubChem CID 39337235) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide
PubChem CID39337235
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide
SMILESCOc1ccc(-c2csc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H23N3O4S/c1-35-22-14-12-20(13-15-22)23-18-36-27-25(23)26(33)30(16-19-8-4-2-5-9-19)28(34)31(27)17-24(32)29-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,29,32)
InChIKeyJEYNWLGVCPOQJC-UHFFFAOYSA-N
XLogP4.59
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 39348633
2-[5,6-dimethyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 15993894
2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 20879680
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 20900412
2-(3-benzyl-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22423491
2-(3-benzyl-6-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)-N-phenylacetamide
CID 39334843
5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 39313999
5-(4-methoxyphenyl)-3-methyl-1-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 39350609
N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922684
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 18591039
3-benzyl-N,N,5-trimethyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075005
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide (CID 39337235) is 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide is COc1ccc(-c2csc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
The InChIKey is JEYNWLGVCPOQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-35-22-14-12-20(13-15-22)23-18-36-27-25(23)26(33)30(16-19-8-4-2-5-9-19)28(34)31(27)17-24(32)29-21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,29,32).
What are the key properties of 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide?
2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide has a molecular weight of 497.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 39337235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).