N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

C12H12ClFN2O2S — CID 3161809

IUPACN-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESO=C(CC1SCCNC1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O2S/c13-8-5-7(1-2-9(8)14)16-11(17)6-10-12(18)15-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,15,18)(H,16,17)
InChIKeyAVDLQWDSFIKVBE-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.04
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (PubChem CID 3161809) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
PubChem CID3161809
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESO=C(CC1SCCNC1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O2S/c13-8-5-7(1-2-9(8)14)16-11(17)6-10-12(18)15-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,15,18)(H,16,17)
InChIKeyAVDLQWDSFIKVBE-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (CID 3161809) is N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is O=C(CC1SCCNC1=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The InChIKey is AVDLQWDSFIKVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c13-8-5-7(1-2-9(8)14)16-11(17)6-10-12(18)15-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,15,18)(H,16,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide has a molecular weight of 302.76 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is sourced from PubChem (CID 3161809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).