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

C24H23N3O4S2 — CID 121030939

IUPACethyl 5-[(4-methylthiophene-2-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)c3cc(C)cs3)scc12
InChIInChI=1S/C24H23N3O4S2/c1-5-31-24(30)20-17-12-33-22(25-21(28)18-10-14(4)11-32-18)19(17)23(29)27(26-20)16-8-6-15(7-9-16)13(2)3/h6-13H,5H2,1-4H3,(H,25,28)
InChIKeyAZSQSCCETOTWEK-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.37
Rot. Bonds6

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

ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030939) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030939
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Nameethyl 5-[(4-methylthiophene-2-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)c3cc(C)cs3)scc12
InChIInChI=1S/C24H23N3O4S2/c1-5-31-24(30)20-17-12-33-22(25-21(28)18-10-14(4)11-32-18)19(17)23(29)27(26-20)16-8-6-15(7-9-16)13(2)3/h6-13H,5H2,1-4H3,(H,25,28)
InChIKeyAZSQSCCETOTWEK-UHFFFAOYSA-N
XLogP5.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 121030939) is ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(4-methylthiophene-2-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)c3cc(C)cs3)scc12.
What is the InChIKey of ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is AZSQSCCETOTWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-5-31-24(30)20-17-12-33-22(25-21(28)18-10-14(4)11-32-18)19(17)23(29)27(26-20)16-8-6-15(7-9-16)13(2)3/h6-13H,5H2,1-4H3,(H,25,28).
What are the key properties of ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).