[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

C22H15N3O4S — CID 3915591

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)Nc3sccc3C#N)c3ccccc3n2)o1
InChIInChI=1S/C22H15N3O4S/c1-13-6-7-19(29-13)18-10-16(15-4-2-3-5-17(15)24-18)22(27)28-12-20(26)25-21-14(11-23)8-9-30-21/h2-10H,12H2,1H3,(H,25,26)
InChIKeySQJFVVNLSRSCGM-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.53
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (PubChem CID 3915591) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
PubChem CID3915591
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)Nc3sccc3C#N)c3ccccc3n2)o1
InChIInChI=1S/C22H15N3O4S/c1-13-6-7-19(29-13)18-10-16(15-4-2-3-5-17(15)24-18)22(27)28-12-20(26)25-21-14(11-23)8-9-30-21/h2-10H,12H2,1H3,(H,25,26)
InChIKeySQJFVVNLSRSCGM-UHFFFAOYSA-N
XLogP4.53
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3984434
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2571407
[2-(2-methoxyanilino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4801663
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2635528
(2-oxo-2-thiophen-2-ylethyl) 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2575744
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4853389
(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5179885
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3882869
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (CID 3915591) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3sccc3C#N)c3ccccc3n2)o1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The InChIKey is SQJFVVNLSRSCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-13-6-7-19(29-13)18-10-16(15-4-2-3-5-17(15)24-18)22(27)28-12-20(26)25-21-14(11-23)8-9-30-21/h2-10H,12H2,1H3,(H,25,26).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3915591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).