ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate

C22H22N2O4S — CID 143856722

IUPACethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1O)c(=O)n(CC1=CCC=CCN1C)c1ccccc21
InChIInChI=1S/C22H22N2O4S/c1-3-28-22(27)20-18(25)17-19(29-20)15-10-6-7-11-16(15)24(21(17)26)13-14-9-5-4-8-12-23(14)2/h4,6-11,25H,3,5,12-13H2,1-2H3
InChIKeyLUGQESZCVYHZKY-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.87
Rot. Bonds4

About ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate

ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate (PubChem CID 143856722) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate
PubChem CID143856722
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nameethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1O)c(=O)n(CC1=CCC=CCN1C)c1ccccc21
InChIInChI=1S/C22H22N2O4S/c1-3-28-22(27)20-18(25)17-19(29-20)15-10-6-7-11-16(15)24(21(17)26)13-14-9-5-4-8-12-23(14)2/h4,6-11,25H,3,5,12-13H2,1-2H3
InChIKeyLUGQESZCVYHZKY-UHFFFAOYSA-N
XLogP3.87
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate (CID 143856722) is ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate is CCOC(=O)c1sc2c(c1O)c(=O)n(CC1=CCC=CCN1C)c1ccccc21.
What is the InChIKey of ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate?
The InChIKey is LUGQESZCVYHZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-28-22(27)20-18(25)17-19(29-20)15-10-6-7-11-16(15)24(21(17)26)13-14-9-5-4-8-12-23(14)2/h4,6-11,25H,3,5,12-13H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate?
ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate is sourced from PubChem (CID 143856722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).