[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

C27H21N3O4S — CID 16528661

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cc1
InChIInChI=1S/C27H21N3O4S/c1-33-17-11-9-16(10-12-17)23-13-20(18-5-2-3-7-22(18)29-23)27(32)34-15-25(31)30-26-21(14-28)19-6-4-8-24(19)35-26/h2-3,5,7,9-13H,4,6,8,15H2,1H3,(H,30,31)
InChIKeyWTXVFFRWGHNBBA-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.13
Rot. Bonds6

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 16528661) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID16528661
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cc1
InChIInChI=1S/C27H21N3O4S/c1-33-17-11-9-16(10-12-17)23-13-20(18-5-2-3-7-22(18)29-23)27(32)34-15-25(31)30-26-21(14-28)19-6-4-8-24(19)35-26/h2-3,5,7,9-13H,4,6,8,15H2,1H3,(H,30,31)
InChIKeyWTXVFFRWGHNBBA-UHFFFAOYSA-N
XLogP5.13
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5219769
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526301
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528678
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42104624
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907885
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8753667
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4588541
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926906

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 16528661) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cc1.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is WTXVFFRWGHNBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-33-17-11-9-16(10-12-17)23-13-20(18-5-2-3-7-22(18)29-23)27(32)34-15-25(31)30-26-21(14-28)19-6-4-8-24(19)35-26/h2-3,5,7,9-13H,4,6,8,15H2,1H3,(H,30,31).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16528661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).