[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C27H24N2O5S2 — CID 23857726

IUPAC[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C27H24N2O5S2/c1-2-33-27(32)24-17-9-4-6-11-21(17)36-25(24)29-23(30)15-34-26(31)18-14-20(22-12-7-13-35-22)28-19-10-5-3-8-16(18)19/h3,5,7-8,10,12-14H,2,4,6,9,11,15H2,1H3,(H,29,30)
InChIKeyGTSDQNNABOKXAV-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.88
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 23857726) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID23857726
Molecular FormulaC27H24N2O5S2
Molecular Weight520.63 g/mol
Exact Mass520.11
IUPAC Name[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C27H24N2O5S2/c1-2-33-27(32)24-17-9-4-6-11-21(17)36-25(24)29-23(30)15-34-26(31)18-14-20(22-12-7-13-35-22)28-19-10-5-3-8-16(18)19/h3,5,7-8,10,12-14H,2,4,6,9,11,15H2,1H3,(H,29,30)
InChIKeyGTSDQNNABOKXAV-UHFFFAOYSA-N
XLogP5.88
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-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-thiophen-2-ylquinoline-4-carboxylate
CID 16526301
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17254151
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23791179
ethyl 2-[[2-(2-amino-5-hydroxybenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2439026
ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
ethyl 2-[[2-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27774988
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 5158728
[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
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 23857726) is [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is GTSDQNNABOKXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-2-33-27(32)24-17-9-4-6-11-21(17)36-25(24)29-23(30)15-34-26(31)18-14-20(22-12-7-13-35-22)28-19-10-5-3-8-16(18)19/h3,5,7-8,10,12-14H,2,4,6,9,11,15H2,1H3,(H,29,30).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 23857726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).