3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide

C19H19N3O3S — CID 126429364

IUPAC3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(-c2cccc(C#N)n2)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19N3O3S/c1-2-22(17-9-10-26(24,25)13-17)19(23)15-6-3-5-14(11-15)18-8-4-7-16(12-20)21-18/h3-8,11,17H,2,9-10,13H2,1H3/t17-/m0/s1
InChIKeyKBORMRDUAXJLIJ-KRWDZBQOSA-N
MW369.45 g/mol
LogP2.27
Rot. Bonds4

About 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide

3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide (PubChem CID 126429364) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
PubChem CID126429364
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(-c2cccc(C#N)n2)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19N3O3S/c1-2-22(17-9-10-26(24,25)13-17)19(23)15-6-3-5-14(11-15)18-8-4-7-16(12-20)21-18/h3-8,11,17H,2,9-10,13H2,1H3/t17-/m0/s1
InChIKeyKBORMRDUAXJLIJ-KRWDZBQOSA-N
XLogP2.27
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
CID 109055747
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373001
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 96574310
2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109310146
4-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 109215782

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
The IUPAC name of 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide (CID 126429364) is 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide.
What is the SMILES notation for 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
The canonical SMILES for 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide is CCN(C(=O)c1cccc(-c2cccc(C#N)n2)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
The InChIKey is KBORMRDUAXJLIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-2-22(17-9-10-26(24,25)13-17)19(23)15-6-3-5-14(11-15)18-8-4-7-16(12-20)21-18/h3-8,11,17H,2,9-10,13H2,1H3/t17-/m0/s1.
What are the key properties of 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide has a molecular weight of 369.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide is sourced from PubChem (CID 126429364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).