N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H21N3O5S2 — CID 2058790

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C23H21N3O5S2/c1-2-29-16-6-4-15(5-7-16)26-22(28)21-17(9-10-32-21)25-23(26)33-12-20(27)24-14-3-8-18-19(11-14)31-13-30-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,27)
InChIKeyDOOJZMMXFDOAGA-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.74
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2058790) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2058790
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C23H21N3O5S2/c1-2-29-16-6-4-15(5-7-16)26-22(28)21-17(9-10-32-21)25-23(26)33-12-20(27)24-14-3-8-18-19(11-14)31-13-30-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,27)
InChIKeyDOOJZMMXFDOAGA-UHFFFAOYSA-N
XLogP3.74
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2058790) is N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DOOJZMMXFDOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-2-29-16-6-4-15(5-7-16)26-22(28)21-17(9-10-32-21)25-23(26)33-12-20(27)24-14-3-8-18-19(11-14)31-13-30-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2058790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).