ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H20N2O5S — CID 54694673

IUPACethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(O)c3ccccc3[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C21H20N2O5S/c1-2-28-21(27)15-12-8-4-6-10-14(12)29-20(15)23-19(26)16-17(24)11-7-3-5-9-13(11)22-18(16)25/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyGVVRWYFJTIDVRE-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 54694673) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID54694673
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(O)c3ccccc3[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C21H20N2O5S/c1-2-28-21(27)15-12-8-4-6-10-14(12)29-20(15)23-19(26)16-17(24)11-7-3-5-9-13(11)22-18(16)25/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyGVVRWYFJTIDVRE-UHFFFAOYSA-N
XLogP3.60
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2153532
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 54694673) is ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(O)c3ccccc3[nH]c2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GVVRWYFJTIDVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-28-21(27)15-12-8-4-6-10-14(12)29-20(15)23-19(26)16-17(24)11-7-3-5-9-13(11)22-18(16)25/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 54694673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).