N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C22H23N3O5S2 — CID 46922066

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccsc3c(=O)n1CCC(C)C)OCO2
InChIInChI=1S/C22H23N3O5S2/c1-12(2)4-6-25-21(28)20-15(5-7-31-20)24-22(25)32-10-19(27)23-16-9-18-17(29-11-30-18)8-14(16)13(3)26/h5,7-9,12H,4,6,10-11H2,1-3H3,(H,23,27)
InChIKeyBFTMAMDTMIYWNZ-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.17
Rot. Bonds8

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46922066) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46922066
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccsc3c(=O)n1CCC(C)C)OCO2
InChIInChI=1S/C22H23N3O5S2/c1-12(2)4-6-25-21(28)20-15(5-7-31-20)24-22(25)32-10-19(27)23-16-9-18-17(29-11-30-18)8-14(16)13(3)26/h5,7-9,12H,4,6,10-11H2,1-3H3,(H,23,27)
InChIKeyBFTMAMDTMIYWNZ-UHFFFAOYSA-N
XLogP4.17
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,5-difluorophenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922053
N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922060
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4693203
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31191025
N-(3-fluoro-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922012
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 33339801
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46921601
N-(2,5-dimethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922269
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46922582
2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46396986
2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46922284

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46922066) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccsc3c(=O)n1CCC(C)C)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BFTMAMDTMIYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-12(2)4-6-25-21(28)20-15(5-7-31-20)24-22(25)32-10-19(27)23-16-9-18-17(29-11-30-18)8-14(16)13(3)26/h5,7-9,12H,4,6,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 473.58 g/mol, XLogP of 4.17, 8 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-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46922066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).