ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C22H14Br2ClN3O4S — CID 44892997

IUPACethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3cc(Br)ccc3Cl)scc12
InChIInChI=1S/C22H14Br2ClN3O4S/c1-2-32-22(31)18-15-10-33-20(26-19(29)14-9-12(24)5-8-16(14)25)17(15)21(30)28(27-18)13-6-3-11(23)4-7-13/h3-10H,2H2,1H3,(H,26,29)
InChIKeySQWGCZYAMNSEKD-UHFFFAOYSA-N
MW611.70 g/mol
LogP6.05
Rot. Bonds5

About ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44892997) has the molecular formula C22H14Br2ClN3O4S and a molecular weight of 611.70 g/mol. Its IUPAC name is ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44892997
Molecular FormulaC22H14Br2ClN3O4S
Molecular Weight611.70 g/mol
Exact Mass608.88
IUPAC Nameethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3cc(Br)ccc3Cl)scc12
InChIInChI=1S/C22H14Br2ClN3O4S/c1-2-32-22(31)18-15-10-33-20(26-19(29)14-9-12(24)5-8-16(14)25)17(15)21(30)28(27-18)13-6-3-11(23)4-7-13/h3-10H,2H2,1H3,(H,26,29)
InChIKeySQWGCZYAMNSEKD-UHFFFAOYSA-N
XLogP6.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819031
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030753
ethyl 3-(4-bromophenyl)-5-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030780
ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819415
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819037
ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5214687
ethyl 5-[(2-chlorobenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819116
ethyl 5-[(3-bromobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030803
ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030939

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 44892997) is ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)c3cc(Br)ccc3Cl)scc12.
What is the InChIKey of ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is SQWGCZYAMNSEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2ClN3O4S/c1-2-32-22(31)18-15-10-33-20(26-19(29)14-9-12(24)5-8-16(14)25)17(15)21(30)28(27-18)13-6-3-11(23)4-7-13/h3-10H,2H2,1H3,(H,26,29).
What are the key properties of ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44892997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).