3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide

C13H15ClN2O4S — CID 94824234

IUPAC3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide
SMILESC=CCOc1ccc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H15ClN2O4S/c1-2-6-20-11-4-3-10(14)12(16-11)13(17)15-9-5-7-21(18,19)8-9/h2-4,9H,1,5-8H2,(H,15,17)/t9-/m1/s1
InChIKeyZKLCNTHWGCIRQD-SECBINFHSA-N
MW330.79 g/mol
LogP1.22
Rot. Bonds5

About 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide

3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide (PubChem CID 94824234) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide
PubChem CID94824234
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide
SMILESC=CCOc1ccc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H15ClN2O4S/c1-2-6-20-11-4-3-10(14)12(16-11)13(17)15-9-5-7-21(18,19)8-9/h2-4,9H,1,5-8H2,(H,15,17)/t9-/m1/s1
InChIKeyZKLCNTHWGCIRQD-SECBINFHSA-N
XLogP1.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-ethoxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide
CID 51092006
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
CID 40850020
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979806
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide
CID 29128638
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 45147566
N-(1,1-dioxothiolan-3-yl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxamide
CID 109193031
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 56824101
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide (CID 94824234) is 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide is C=CCOc1ccc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide?
The InChIKey is ZKLCNTHWGCIRQD-SECBINFHSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-2-6-20-11-4-3-10(14)12(16-11)13(17)15-9-5-7-21(18,19)8-9/h2-4,9H,1,5-8H2,(H,15,17)/t9-/m1/s1.
What are the key properties of 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide?
3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide has a molecular weight of 330.79 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide is sourced from PubChem (CID 94824234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).