(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate

C20H15N3O3S — CID 7649696

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C20H15N3O3S/c1-12(22)15(10-21)18(24)11-26-20(25)14-9-17(19-7-4-8-27-19)23-16-6-3-2-5-13(14)16/h2-9,15,22H,11H2,1H3/b22-12+
InChIKeyOFKQGOCESGYNCH-WSDLNYQXSA-N
MW377.43 g/mol
LogP3.87
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate

(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 7649696) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID7649696
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C20H15N3O3S/c1-12(22)15(10-21)18(24)11-26-20(25)14-9-17(19-7-4-8-27-19)23-16-6-3-2-5-13(14)16/h2-9,15,22H,11H2,1H3/b22-12+
InChIKeyOFKQGOCESGYNCH-WSDLNYQXSA-N
XLogP3.87
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7761509
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132345
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 3975599
[2-(4-fluorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218252
(1-methoxy-1-oxopropan-2-yl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 42915242
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2569369
[2-(4-carbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2119050
[2-(4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23964464
(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 7807552
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate (CID 7649696) is (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is OFKQGOCESGYNCH-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-12(22)15(10-21)18(24)11-26-20(25)14-9-17(19-7-4-8-27-19)23-16-6-3-2-5-13(14)16/h2-9,15,22H,11H2,1H3/b22-12+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 377.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 7649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).