N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C19H11F2N3O4S2 — CID 26954496

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H11F2N3O4S2/c20-19(21)27-12-4-3-10(6-13(12)28-19)23-15(25)7-24-9-22-17-16(18(24)26)11(8-30-17)14-2-1-5-29-14/h1-6,8-9H,7H2,(H,23,25)
InChIKeyDTSAQACJHJFEMZ-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.15
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 26954496) has the molecular formula C19H11F2N3O4S2 and a molecular weight of 447.44 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID26954496
Molecular FormulaC19H11F2N3O4S2
Molecular Weight447.44 g/mol
Exact Mass447.02
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H11F2N3O4S2/c20-19(21)27-12-4-3-10(6-13(12)28-19)23-15(25)7-24-9-22-17-16(18(24)26)11(8-30-17)14-2-1-5-29-14/h1-6,8-9H,7H2,(H,23,25)
InChIKeyDTSAQACJHJFEMZ-UHFFFAOYSA-N
XLogP4.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 26954496) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is DTSAQACJHJFEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O4S2/c20-19(21)27-12-4-3-10(6-13(12)28-19)23-15(25)7-24-9-22-17-16(18(24)26)11(8-30-17)14-2-1-5-29-14/h1-6,8-9H,7H2,(H,23,25).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 447.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 26954496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).