[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C18H17ClN2O5S — CID 7867468

IUPAC[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cccnc1Cl
InChIInChI=1S/C18H17ClN2O5S/c19-17-15(7-4-9-20-17)18(23)26-11-16(22)21(13-5-2-1-3-6-13)14-8-10-27(24,25)12-14/h1-7,9,14H,8,10-12H2/t14-/m1/s1
InChIKeyVCALEPIYLTXPBW-CQSZACIVSA-N
MW408.86 g/mol
LogP2.11
Rot. Bonds5

About [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 7867468) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID7867468
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cccnc1Cl
InChIInChI=1S/C18H17ClN2O5S/c19-17-15(7-4-9-20-17)18(23)26-11-16(22)21(13-5-2-1-3-6-13)14-8-10-27(24,25)12-14/h1-7,9,14H,8,10-12H2/t14-/m1/s1
InChIKeyVCALEPIYLTXPBW-CQSZACIVSA-N
XLogP2.11
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549841
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284486
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 17479081
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-phenylacetamide
CID 7817842
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673470

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 7867468) is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cccnc1Cl.
What is the InChIKey of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is VCALEPIYLTXPBW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-17-15(7-4-9-20-17)18(23)26-11-16(22)21(13-5-2-1-3-6-13)14-8-10-27(24,25)12-14/h1-7,9,14H,8,10-12H2/t14-/m1/s1.
What are the key properties of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 7867468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).