2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide

C26H27N3O4S — CID 46923002

IUPAC2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)CCc3ccccc3)c2=O)c1
InChIInChI=1S/C26H27N3O4S/c1-18(11-12-19-7-4-3-5-8-19)27-23(30)17-28-22-13-14-34-24(22)25(31)29(26(28)32)16-20-9-6-10-21(15-20)33-2/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,27,30)
InChIKeyUPYUDQMNGQXHOT-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.42
Rot. Bonds9

About 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide

2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 46923002) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID46923002
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)CCc3ccccc3)c2=O)c1
InChIInChI=1S/C26H27N3O4S/c1-18(11-12-19-7-4-3-5-8-19)27-23(30)17-28-22-13-14-34-24(22)25(31)29(26(28)32)16-20-9-6-10-21(15-20)33-2/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,27,30)
InChIKeyUPYUDQMNGQXHOT-UHFFFAOYSA-N
XLogP3.42
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923566
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922960
N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923035
N-(3-cyanophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923024
N-(3-chloro-4-methoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922977
N-(3,5-dimethoxyphenyl)-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923552
ethyl 4-[[2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922954
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46922963
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46922947
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 46923694
N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922684
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922674

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 46923002) is 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide is COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)CCc3ccccc3)c2=O)c1.
What is the InChIKey of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is UPYUDQMNGQXHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-18(11-12-19-7-4-3-5-8-19)27-23(30)17-28-22-13-14-34-24(22)25(31)29(26(28)32)16-20-9-6-10-21(15-20)33-2/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide?
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 477.59 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 46923002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).