2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide

C25H23N3O6S — CID 46923694

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1
InChIInChI=1S/C25H23N3O6S/c1-15(17-4-6-18(32-2)7-5-17)26-22(29)13-27-19-9-10-35-23(19)24(30)28(25(27)31)12-16-3-8-20-21(11-16)34-14-33-20/h3-11,15H,12-14H2,1-2H3,(H,26,29)
InChIKeyMRZIZARXDMMBAB-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.89
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 46923694) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID46923694
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1
InChIInChI=1S/C25H23N3O6S/c1-15(17-4-6-18(32-2)7-5-17)26-22(29)13-27-19-9-10-35-23(19)24(30)28(25(27)31)12-16-3-8-20-21(11-16)34-14-33-20/h3-11,15H,12-14H2,1-2H3,(H,26,29)
InChIKeyMRZIZARXDMMBAB-UHFFFAOYSA-N
XLogP2.89
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 46858959
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922674
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46923002
N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922684
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922668
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922960
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46922963
N-ethyl-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 46922670
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
N-(3,5-dimethoxyphenyl)-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923552
N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923035

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide (CID 46923694) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is MRZIZARXDMMBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-15(17-4-6-18(32-2)7-5-17)26-22(29)13-27-19-9-10-35-23(19)24(30)28(25(27)31)12-16-3-8-20-21(11-16)34-14-33-20/h3-11,15H,12-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 493.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46923694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).