N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide

C12H15NO5S — CID 110697481

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
SMILESCCN(C(=O)c1ccc(=O)oc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S/c1-2-13(10-5-6-19(16,17)8-10)12(15)9-3-4-11(14)18-7-9/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyCJNZKSBTYIPJNG-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.29
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide (PubChem CID 110697481) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
PubChem CID110697481
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
SMILESCCN(C(=O)c1ccc(=O)oc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S/c1-2-13(10-5-6-19(16,17)8-10)12(15)9-3-4-11(14)18-7-9/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyCJNZKSBTYIPJNG-UHFFFAOYSA-N
XLogP0.29
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide
CID 110697472
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766519
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763777
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide (CID 110697481) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide is CCN(C(=O)c1ccc(=O)oc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide?
The InChIKey is CJNZKSBTYIPJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-13(10-5-6-19(16,17)8-10)12(15)9-3-4-11(14)18-7-9/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide has a molecular weight of 285.32 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 110697481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).