N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide

C18H15N3O6S — CID 46922582

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(C)c(=O)c3sccc31)OCO2
InChIInChI=1S/C18H15N3O6S/c1-9(22)10-5-13-14(27-8-26-13)6-11(10)19-15(23)7-21-12-3-4-28-16(12)17(24)20(2)18(21)25/h3-6H,7-8H2,1-2H3,(H,19,23)
InChIKeyAXIFZGJVBCSTSV-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.33
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide (PubChem CID 46922582) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
PubChem CID46922582
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(C)c(=O)c3sccc31)OCO2
InChIInChI=1S/C18H15N3O6S/c1-9(22)10-5-13-14(27-8-26-13)6-11(10)19-15(23)7-21-12-3-4-28-16(12)17(24)20(2)18(21)25/h3-6H,7-8H2,1-2H3,(H,19,23)
InChIKeyAXIFZGJVBCSTSV-UHFFFAOYSA-N
XLogP1.33
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 6486498
N-(2,6-dimethylphenyl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486561
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922066
N-(4-butylphenyl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46922573
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methylthiophene-2-carboxamide
CID 2541719
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084866
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18084854
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926592
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
2-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30739132
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 7240816
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide (CID 46922582) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide is CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(C)c(=O)c3sccc31)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
The InChIKey is AXIFZGJVBCSTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-9(22)10-5-13-14(27-8-26-13)6-11(10)19-15(23)7-21-12-3-4-28-16(12)17(24)20(2)18(21)25/h3-6H,7-8H2,1-2H3,(H,19,23).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide has a molecular weight of 401.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 46922582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).