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

C25H23N3O5S2 — CID 16819162

IUPACethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)CSCc3ccccc3)scc12
InChIInChI=1S/C25H23N3O5S2/c1-3-33-25(31)22-19-14-35-23(26-20(29)15-34-13-16-8-5-4-6-9-16)21(19)24(30)28(27-22)17-10-7-11-18(12-17)32-2/h4-12,14H,3,13,15H2,1-2H3,(H,26,29)
InChIKeyPBMVNASGKFMXMG-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.50
Rot. Bonds9

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

ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819162) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819162
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Nameethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)CSCc3ccccc3)scc12
InChIInChI=1S/C25H23N3O5S2/c1-3-33-25(31)22-19-14-35-23(26-20(29)15-34-13-16-8-5-4-6-9-16)21(19)24(30)28(27-22)17-10-7-11-18(12-17)32-2/h4-12,14H,3,13,15H2,1-2H3,(H,26,29)
InChIKeyPBMVNASGKFMXMG-UHFFFAOYSA-N
XLogP4.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502087
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168
ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819187
ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412
ethyl 5-(2-ethylbutanoylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819076
ethyl 5-[(2-chlorobenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819116
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819096
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 3-(4-methoxyphenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5059776
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819158

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819162) is ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)CSCc3ccccc3)scc12.
What is the InChIKey of ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is PBMVNASGKFMXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-3-33-25(31)22-19-14-35-23(26-20(29)15-34-13-16-8-5-4-6-9-16)21(19)24(30)28(27-22)17-10-7-11-18(12-17)32-2/h4-12,14H,3,13,15H2,1-2H3,(H,26,29).
What are the key properties of ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).