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

C24H27N3O5S — CID 16819203

IUPACethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)CC3CCCC3)scc12
InChIInChI=1S/C24H27N3O5S/c1-3-31-17-11-9-16(10-12-17)27-23(29)20-18(21(26-27)24(30)32-4-2)14-33-22(20)25-19(28)13-15-7-5-6-8-15/h9-12,14-15H,3-8,13H2,1-2H3,(H,25,28)
InChIKeyIQDDWSVJNBBORW-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.54
Rot. Bonds8

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

ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819203) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819203
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Nameethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)CC3CCCC3)scc12
InChIInChI=1S/C24H27N3O5S/c1-3-31-17-11-9-16(10-12-17)27-23(29)20-18(21(26-27)24(30)32-4-2)14-33-22(20)25-19(28)13-15-7-5-6-8-15/h9-12,14-15H,3-8,13H2,1-2H3,(H,25,28)
InChIKeyIQDDWSVJNBBORW-UHFFFAOYSA-N
XLogP4.54
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819203) is ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)CC3CCCC3)scc12.
What is the InChIKey of ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is IQDDWSVJNBBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-3-31-17-11-9-16(10-12-17)27-23(29)20-18(21(26-27)24(30)32-4-2)14-33-22(20)25-19(28)13-15-7-5-6-8-15/h9-12,14-15H,3-8,13H2,1-2H3,(H,25,28).
What are the key properties of ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).