ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C27H20ClN3O4S — CID 4571194

IUPACethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3cccc4ccccc34)scc12
InChIInChI=1S/C27H20ClN3O4S/c1-2-35-27(34)24-21-15-36-25(23(21)26(33)31(30-24)19-12-10-18(28)11-13-19)29-22(32)14-17-8-5-7-16-6-3-4-9-20(16)17/h3-13,15H,2,14H2,1H3,(H,29,32)
InChIKeyRUYQCIWHJJWOSO-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.61
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4571194) has the molecular formula C27H20ClN3O4S and a molecular weight of 517.99 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID4571194
Molecular FormulaC27H20ClN3O4S
Molecular Weight517.99 g/mol
Exact Mass517.09
IUPAC Nameethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3cccc4ccccc34)scc12
InChIInChI=1S/C27H20ClN3O4S/c1-2-35-27(34)24-21-15-36-25(23(21)26(33)31(30-24)19-12-10-18(28)11-13-19)29-22(32)14-17-8-5-7-16-6-3-4-9-20(16)17/h3-13,15H,2,14H2,1H3,(H,29,32)
InChIKeyRUYQCIWHJJWOSO-UHFFFAOYSA-N
XLogP5.61
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 4571194) is ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3cccc4ccccc34)scc12.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is RUYQCIWHJJWOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O4S/c1-2-35-27(34)24-21-15-36-25(23(21)26(33)31(30-24)19-12-10-18(28)11-13-19)29-22(32)14-17-8-5-7-16-6-3-4-9-20(16)17/h3-13,15H,2,14H2,1H3,(H,29,32).
What are the key properties of ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 517.99 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4571194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).