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

C11H13NO5S — CID 110697472

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide
SMILESCN(C(=O)c1ccc(=O)oc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO5S/c1-12(9-4-5-18(15,16)7-9)11(14)8-2-3-10(13)17-6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyVVQJNMSPZVIMIH-UHFFFAOYSA-N
MW271.29 g/mol
LogP-0.10
Rot. Bonds2

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide (PubChem CID 110697472) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide
PubChem CID110697472
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide
SMILESCN(C(=O)c1ccc(=O)oc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO5S/c1-12(9-4-5-18(15,16)7-9)11(14)8-2-3-10(13)17-6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyVVQJNMSPZVIMIH-UHFFFAOYSA-N
XLogP-0.10
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
CID 110697481
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766511
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
N-(1,1-dioxothiolan-3-yl)-N-methylfuran-2-carboxamide
CID 2790131
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide (CID 110697472) is N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide is CN(C(=O)c1ccc(=O)oc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide?
The InChIKey is VVQJNMSPZVIMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-12(9-4-5-18(15,16)7-9)11(14)8-2-3-10(13)17-6-8/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide has a molecular weight of 271.29 g/mol, XLogP of -0.10, 2 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-methyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 110697472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).