ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C28H26N4O6S — CID 16818741

IUPACethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)C3CC(=O)N(c4ccccc4OC)C3)scc12
InChIInChI=1S/C28H26N4O6S/c1-4-38-28(36)24-19-15-39-26(23(19)27(35)32(30-24)18-9-7-8-16(2)12-18)29-25(34)17-13-22(33)31(14-17)20-10-5-6-11-21(20)37-3/h5-12,15,17H,4,13-14H2,1-3H3,(H,29,34)
InChIKeyDVMGHOFJAGUWCL-UHFFFAOYSA-N
MW546.61 g/mol
LogP3.93
Rot. Bonds7

About ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818741) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818741
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Nameethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)C3CC(=O)N(c4ccccc4OC)C3)scc12
InChIInChI=1S/C28H26N4O6S/c1-4-38-28(36)24-19-15-39-26(23(19)27(35)32(30-24)18-9-7-8-16(2)12-18)29-25(34)17-13-22(33)31(14-17)20-10-5-6-11-21(20)37-3/h5-12,15,17H,4,13-14H2,1-3H3,(H,29,34)
InChIKeyDVMGHOFJAGUWCL-UHFFFAOYSA-N
XLogP3.93
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(3-methylphenyl)-5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818738
ethyl 3-(2-fluorophenyl)-5-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818517
ethyl 3-(2-fluorophenyl)-5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818515
ethyl 5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030838
ethyl 5-(butanoylamino)-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502050
ethyl 3-(4-ethoxyphenyl)-5-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030791
ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094
ethyl 5-[(2-methylbenzoyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818643
ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892953
ethyl 3-(3-methylphenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818733
ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616129

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818741) is ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)C3CC(=O)N(c4ccccc4OC)C3)scc12.
What is the InChIKey of ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is DVMGHOFJAGUWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-4-38-28(36)24-19-15-39-26(23(19)27(35)32(30-24)18-9-7-8-16(2)12-18)29-25(34)17-13-22(33)31(14-17)20-10-5-6-11-21(20)37-3/h5-12,15,17H,4,13-14H2,1-3H3,(H,29,34).
What are the key properties of ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 546.61 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).