N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

C13H15ClN2O2S — CID 666797

IUPACN-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CC1SCCNC1=O
InChIInChI=1S/C13H15ClN2O2S/c1-8-9(14)3-2-4-10(8)16-12(17)7-11-13(18)15-5-6-19-11/h2-4,11H,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyFAGPNXBZONJRLT-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.21
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (PubChem CID 666797) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
PubChem CID666797
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CC1SCCNC1=O
InChIInChI=1S/C13H15ClN2O2S/c1-8-9(14)3-2-4-10(8)16-12(17)7-11-13(18)15-5-6-19-11/h2-4,11H,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyFAGPNXBZONJRLT-UHFFFAOYSA-N
XLogP2.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (CID 666797) is N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is Cc1c(Cl)cccc1NC(=O)CC1SCCNC1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The InChIKey is FAGPNXBZONJRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-8-9(14)3-2-4-10(8)16-12(17)7-11-13(18)15-5-6-19-11/h2-4,11H,5-7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide has a molecular weight of 298.80 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is sourced from PubChem (CID 666797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).