N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

C15H9F2N3O3S2 — CID 18123788

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccsc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H9F2N3O3S2/c16-15(17)22-10-2-1-8(5-11(10)23-15)20-12(21)6-25-14-13-9(3-4-24-13)18-7-19-14/h1-5,7H,6H2,(H,20,21)
InChIKeyXGUGUUAPZZLHRX-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.74
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 18123788) has the molecular formula C15H9F2N3O3S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID18123788
Molecular FormulaC15H9F2N3O3S2
Molecular Weight381.39 g/mol
Exact Mass381.01
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccsc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H9F2N3O3S2/c16-15(17)22-10-2-1-8(5-11(10)23-15)20-12(21)6-25-14-13-9(3-4-24-13)18-7-19-14/h1-5,7H,6H2,(H,20,21)
InChIKeyXGUGUUAPZZLHRX-UHFFFAOYSA-N
XLogP3.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (CID 18123788) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is O=C(CSc1ncnc2ccsc12)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is XGUGUUAPZZLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O3S2/c16-15(17)22-10-2-1-8(5-11(10)23-15)20-12(21)6-25-14-13-9(3-4-24-13)18-7-19-14/h1-5,7H,6H2,(H,20,21).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 381.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 18123788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).