[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C23H23N3O5S — CID 55449518

IUPAC[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CCC1=O
InChIInChI=1S/C23H23N3O5S/c1-26-19(28)12-11-16(25-26)23(30)31-13-18(27)24-22-20(15-9-5-6-10-17(15)32-22)21(29)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,24,27)
InChIKeyRCXPQPYZVDJGIO-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.95
Rot. Bonds6

About [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 55449518) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID55449518
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CCC1=O
InChIInChI=1S/C23H23N3O5S/c1-26-19(28)12-11-16(25-26)23(30)31-13-18(27)24-22-20(15-9-5-6-10-17(15)32-22)21(29)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,24,27)
InChIKeyRCXPQPYZVDJGIO-UHFFFAOYSA-N
XLogP2.95
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate with MolForge

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Related Compounds

2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-fluorophenoxy)acetamide
CID 7434002
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-benzylideneamino]oxyacetamide
CID 6219995
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27727925
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 42970039
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686

Frequently Asked Questions

What is the IUPAC name of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 55449518) is [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is CN1N=C(C(=O)OCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CCC1=O.
What is the InChIKey of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is RCXPQPYZVDJGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-26-19(28)12-11-16(25-26)23(30)31-13-18(27)24-22-20(15-9-5-6-10-17(15)32-22)21(29)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,24,27).
What are the key properties of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 55449518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).