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

C30H25N3O4S — CID 44892953

IUPACethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)C(c3ccccc3)c3ccccc3)scc12
InChIInChI=1S/C30H25N3O4S/c1-3-37-30(36)26-23-18-38-28(25(23)29(35)33(32-26)22-16-10-11-19(2)17-22)31-27(34)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-18,24H,3H2,1-2H3,(H,31,34)
InChIKeyRYHIDXGAHRMSJK-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.70
Rot. Bonds7

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

ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44892953) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44892953
Molecular FormulaC30H25N3O4S
Molecular Weight523.61 g/mol
Exact Mass523.16
IUPAC Nameethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)C(c3ccccc3)c3ccccc3)scc12
InChIInChI=1S/C30H25N3O4S/c1-3-37-30(36)26-23-18-38-28(25(23)29(35)33(32-26)22-16-10-11-19(2)17-22)31-27(34)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-18,24H,3H2,1-2H3,(H,31,34)
InChIKeyRYHIDXGAHRMSJK-UHFFFAOYSA-N
XLogP5.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 5-[(2-methylbenzoyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818643
ethyl 5-(butanoylamino)-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502050
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121
ethyl 3-(3-methylphenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818733
ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818689
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094
ethyl 5-(2-ethylbutanoylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819076
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 121030869
ethyl 3-(3-chlorophenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818977
ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 44892953) is ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c2c(NC(=O)C(c3ccccc3)c3ccccc3)scc12.
What is the InChIKey of ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is RYHIDXGAHRMSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-3-37-30(36)26-23-18-38-28(25(23)29(35)33(32-26)22-16-10-11-19(2)17-22)31-27(34)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-18,24H,3H2,1-2H3,(H,31,34).
What are the key properties of ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44892953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).