ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

C21H21N3O4S — CID 3616129

IUPACethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3CCCC3)scc12
InChIInChI=1S/C21H21N3O4S/c1-2-28-21(27)17-15-12-29-19(22-18(25)13-8-6-7-9-13)16(15)20(26)24(23-17)14-10-4-3-5-11-14/h3-5,10-13H,2,6-9H2,1H3,(H,22,25)
InChIKeyYQTNKWQPAMEQPF-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.75
Rot. Bonds5

About ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3616129) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3616129
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3CCCC3)scc12
InChIInChI=1S/C21H21N3O4S/c1-2-28-21(27)17-15-12-29-19(22-18(25)13-8-6-7-9-13)16(15)20(26)24(23-17)14-10-4-3-5-11-14/h3-5,10-13H,2,6-9H2,1H3,(H,22,25)
InChIKeyYQTNKWQPAMEQPF-UHFFFAOYSA-N
XLogP3.75
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (CID 3616129) is ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3CCCC3)scc12.
What is the InChIKey of ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is YQTNKWQPAMEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-28-21(27)17-15-12-29-19(22-18(25)13-8-6-7-9-13)16(15)20(26)24(23-17)14-10-4-3-5-11-14/h3-5,10-13H,2,6-9H2,1H3,(H,22,25).
What are the key properties of ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3616129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).