ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

C31H29N3O5S — CID 44892931

IUPACethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3c(OCC)ccc4ccccc34)scc12
InChIInChI=1S/C31H29N3O5S/c1-5-38-24-16-13-20-9-7-8-10-22(20)25(24)28(35)32-29-26-23(17-40-29)27(31(37)39-6-2)33-34(30(26)36)21-14-11-19(12-15-21)18(3)4/h7-18H,5-6H2,1-4H3,(H,32,35)
InChIKeyQCYIDWSYPLAWDS-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.55
Rot. Bonds8

About ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44892931) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44892931
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Nameethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3c(OCC)ccc4ccccc34)scc12
InChIInChI=1S/C31H29N3O5S/c1-5-38-24-16-13-20-9-7-8-10-22(20)25(24)28(35)32-29-26-23(17-40-29)27(31(37)39-6-2)33-34(30(26)36)21-14-11-19(12-15-21)18(3)4/h7-18H,5-6H2,1-4H3,(H,32,35)
InChIKeyQCYIDWSYPLAWDS-UHFFFAOYSA-N
XLogP6.55
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2-chloroacetyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818544
ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030939
ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818546
ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5214687
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818539
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121
ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818564
ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030940
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 44892931) is ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3c(OCC)ccc4ccccc34)scc12.
What is the InChIKey of ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is QCYIDWSYPLAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-5-38-24-16-13-20-9-7-8-10-22(20)25(24)28(35)32-29-26-23(17-40-29)27(31(37)39-6-2)33-34(30(26)36)21-14-11-19(12-15-21)18(3)4/h7-18H,5-6H2,1-4H3,(H,32,35).
What are the key properties of ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44892931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).