N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide

C11H13ClN2O4S — CID 138017558

IUPACN-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide
SMILESCOC1(C(=O)Nc2ncc(Cl)cc2C)CS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O4S/c1-7-3-8(12)4-13-9(7)14-10(15)11(18-2)5-19(16,17)6-11/h3-4H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyVUOMIJOYLMJTLQ-UHFFFAOYSA-N
MW304.75 g/mol
LogP0.80
Rot. Bonds3

About N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide

N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide (PubChem CID 138017558) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide
PubChem CID138017558
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC NameN-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide
SMILESCOC1(C(=O)Nc2ncc(Cl)cc2C)CS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O4S/c1-7-3-8(12)4-13-9(7)14-10(15)11(18-2)5-19(16,17)6-11/h3-4H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyVUOMIJOYLMJTLQ-UHFFFAOYSA-N
XLogP0.80
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide?
The IUPAC name of N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide (CID 138017558) is N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide.
What is the SMILES notation for N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide?
The canonical SMILES for N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide is COC1(C(=O)Nc2ncc(Cl)cc2C)CS(=O)(=O)C1.
What is the InChIKey of N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide?
The InChIKey is VUOMIJOYLMJTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-7-3-8(12)4-13-9(7)14-10(15)11(18-2)5-19(16,17)6-11/h3-4H,5-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide?
N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide has a molecular weight of 304.75 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3-methyl-2-pyridinyl)-3-methoxy-1,1-dioxothietane-3-carboxamide is sourced from PubChem (CID 138017558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).