N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide

C11H13ClN2O3S — CID 103696096

IUPACN-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccnc(Cl)c1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O3S/c1-7-2-4-13-10(12)9(7)14-11(15)8-3-5-18(16,17)6-8/h2,4,8H,3,5-6H2,1H3,(H,14,15)
InChIKeySYRVJLSUMWHYDK-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.42
Rot. Bonds2

About N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide

N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 103696096) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID103696096
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC NameN-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccnc(Cl)c1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O3S/c1-7-2-4-13-10(12)9(7)14-11(15)8-3-5-18(16,17)6-8/h2,4,8H,3,5-6H2,1H3,(H,14,15)
InChIKeySYRVJLSUMWHYDK-UHFFFAOYSA-N
XLogP1.42
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-methyl-3-pyridinyl)piperidine-3-carboxamide
CID 65490081
N-(2,4-dimethyl-3-pyridinyl)cyclopropanecarboxamide
CID 130527162
(2-chloro-4-methyl-3-pyridinyl)carbamic acid
CID 88545589
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-(4-bromo-3-hydroxy-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 167875557
(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9069926
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
(2-amino-4-methyl-3-pyridinyl)-(1,1-dioxothiolan-3-yl)methanone
CID 115336278
N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 75430216
1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
CID 110858216
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide (CID 103696096) is N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide is Cc1ccnc(Cl)c1NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is SYRVJLSUMWHYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-7-2-4-13-10(12)9(7)14-11(15)8-3-5-18(16,17)6-8/h2,4,8H,3,5-6H2,1H3,(H,14,15).
What are the key properties of N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 288.76 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 103696096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).