[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

C28H22FN3O3S — CID 5219769

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C28H22FN3O3S/c29-18-12-10-17(11-13-18)24-14-21(19-6-4-5-8-23(19)31-24)28(34)35-16-26(33)32-27-22(15-30)20-7-2-1-3-9-25(20)36-27/h4-6,8,10-14H,1-3,7,9,16H2,(H,32,33)
InChIKeyWSCMWKULRUKMQT-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.04
Rot. Bonds5

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 5219769) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID5219769
Molecular FormulaC28H22FN3O3S
Molecular Weight499.57 g/mol
Exact Mass499.14
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)sc2c1CCCCC2
InChIInChI=1S/C28H22FN3O3S/c29-18-12-10-17(11-13-18)24-14-21(19-6-4-5-8-23(19)31-24)28(34)35-16-26(33)32-27-22(15-30)20-7-2-1-3-9-25(20)36-27/h4-6,8,10-14H,1-3,7,9,16H2,(H,32,33)
InChIKeyWSCMWKULRUKMQT-UHFFFAOYSA-N
XLogP6.04
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528661
[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-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[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] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42104624
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915762
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetate
CID 3921980
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907885
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25373340
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of [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) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is N#Cc1c(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is WSCMWKULRUKMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c29-18-12-10-17(11-13-18)24-14-21(19-6-4-5-8-23(19)31-24)28(34)35-16-26(33)32-27-22(15-30)20-7-2-1-3-9-25(20)36-27/h4-6,8,10-14H,1-3,7,9,16H2,(H,32,33).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 5219769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).