ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

C30H29N3O6S — CID 20999291

IUPACethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)c(C(=O)OCC)c2=O)sc(C)c1C
InChIInChI=1S/C30H29N3O6S/c1-5-38-29(36)23-18(3)19(4)40-27(23)31-22(34)17-33-28(35)25(30(37)39-6-2)24(20-13-9-7-10-14-20)26(32-33)21-15-11-8-12-16-21/h7-16H,5-6,17H2,1-4H3,(H,31,34)
InChIKeyLTYVSPPIRLGCLQ-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.25
Rot. Bonds9

About ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate

ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 20999291) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
PubChem CID20999291
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Nameethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)c(C(=O)OCC)c2=O)sc(C)c1C
InChIInChI=1S/C30H29N3O6S/c1-5-38-29(36)23-18(3)19(4)40-27(23)31-22(34)17-33-28(35)25(30(37)39-6-2)24(20-13-9-7-10-14-20)26(32-33)21-15-11-8-12-16-21/h7-16H,5-6,17H2,1-4H3,(H,31,34)
InChIKeyLTYVSPPIRLGCLQ-UHFFFAOYSA-N
XLogP5.25
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999278
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
ethyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9419839
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 39948659
3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
methyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7634137
3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2488855
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 40823862
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate (CID 20999291) is ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)c(C(=O)OCC)c2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is LTYVSPPIRLGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-5-38-29(36)23-18(3)19(4)40-27(23)31-22(34)17-33-28(35)25(30(37)39-6-2)24(20-13-9-7-10-14-20)26(32-33)21-15-11-8-12-16-21/h7-16H,5-6,17H2,1-4H3,(H,31,34).
What are the key properties of ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate?
ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 559.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 20999291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).