N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C12H9ClFN3O2S — CID 973107

IUPACN-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3O2S/c13-8-5-7(1-2-9(8)14)16-11(19)6-20-12-15-4-3-10(18)17-12/h1-5H,6H2,(H,16,19)(H,15,17,18)
InChIKeyWTPAKHQIETYDPX-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.29
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 973107) has the molecular formula C12H9ClFN3O2S and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID973107
Molecular FormulaC12H9ClFN3O2S
Molecular Weight313.74 g/mol
Exact Mass313.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3O2S/c13-8-5-7(1-2-9(8)14)16-11(19)6-20-12-15-4-3-10(18)17-12/h1-5H,6H2,(H,16,19)(H,15,17,18)
InChIKeyWTPAKHQIETYDPX-UHFFFAOYSA-N
XLogP2.29
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 973107) is N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WTPAKHQIETYDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2S/c13-8-5-7(1-2-9(8)14)16-11(19)6-20-12-15-4-3-10(18)17-12/h1-5H,6H2,(H,16,19)(H,15,17,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 313.74 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 973107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).