N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C13H15NO2S — CID 53015444

IUPACN-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCNC(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C13H15NO2S/c1-2-14-13(15)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)
InChIKeyUTTAZEPAXGDRTB-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.25
Rot. Bonds3

About N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 53015444) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID53015444
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC NameN-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCNC(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C13H15NO2S/c1-2-14-13(15)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)
InChIKeyUTTAZEPAXGDRTB-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 53015444) is N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CCNC(=O)C1=C(c2ccccc2)OCCS1.
What is the InChIKey of N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is UTTAZEPAXGDRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-14-13(15)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15).
What are the key properties of N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 249.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 53015444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).