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

C19H19N3O6S — CID 7502087

IUPACethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)Nc1scc2c(C(=O)OCC)nn(-c3cccc(OC)c3)c(=O)c12
InChIInChI=1S/C19H19N3O6S/c1-4-27-18(24)15-13-10-29-16(20-19(25)28-5-2)14(13)17(23)22(21-15)11-7-6-8-12(9-11)26-3/h6-10H,4-5H2,1-3H3,(H,20,25)
InChIKeyAMNSTJMCRPARAP-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.20
Rot. Bonds6

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

ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 7502087) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID7502087
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Nameethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)Nc1scc2c(C(=O)OCC)nn(-c3cccc(OC)c3)c(=O)c12
InChIInChI=1S/C19H19N3O6S/c1-4-27-18(24)15-13-10-29-16(20-19(25)28-5-2)14(13)17(23)22(21-15)11-7-6-8-12(9-11)26-3/h6-10H,4-5H2,1-3H3,(H,20,25)
InChIKeyAMNSTJMCRPARAP-UHFFFAOYSA-N
XLogP3.20
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 5-(2-ethylbutanoylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819076
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 5-[(2-chlorobenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819116
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 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819104
ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819162
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819158
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 5-[(3,5-dimethoxybenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3648273

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 7502087) is ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)Nc1scc2c(C(=O)OCC)nn(-c3cccc(OC)c3)c(=O)c12.
What is the InChIKey of ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is AMNSTJMCRPARAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-4-27-18(24)15-13-10-29-16(20-19(25)28-5-2)14(13)17(23)22(21-15)11-7-6-8-12(9-11)26-3/h6-10H,4-5H2,1-3H3,(H,20,25).
What are the key properties of ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 7502087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).