N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H9F2N3O4S — CID 9143679

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H9F2N3O4S/c14-13(15)21-8-2-1-7(5-9(8)22-13)17-11(20)6-23-12-16-4-3-10(19)18-12/h1-5H,6H2,(H,17,20)(H,16,18,19)
InChIKeyKHYOPKRPHSSEOX-UHFFFAOYSA-N
MW341.30 g/mol
LogP1.82
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 9143679) has the molecular formula C13H9F2N3O4S and a molecular weight of 341.30 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID9143679
Molecular FormulaC13H9F2N3O4S
Molecular Weight341.30 g/mol
Exact Mass341.03
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H9F2N3O4S/c14-13(15)21-8-2-1-7(5-9(8)22-13)17-11(20)6-23-12-16-4-3-10(19)18-12/h1-5H,6H2,(H,17,20)(H,16,18,19)
InChIKeyKHYOPKRPHSSEOX-UHFFFAOYSA-N
XLogP1.82
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
N-(3-acetamidophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 859978
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 9144228
N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402808
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7977646
N-(4-butylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 7575397
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123788
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
N-(4-cyclohexylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860091
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 59250447

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 9143679) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is KHYOPKRPHSSEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O4S/c14-13(15)21-8-2-1-7(5-9(8)22-13)17-11(20)6-23-12-16-4-3-10(19)18-12/h1-5H,6H2,(H,17,20)(H,16,18,19).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 341.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9143679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).