ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C26H18FN3O4S — CID 3255947

IUPACethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc4ccccc34)scc12
InChIInChI=1S/C26H18FN3O4S/c1-2-34-26(33)22-20-14-35-24(21(20)25(32)30(29-22)17-12-10-16(27)11-13-17)28-23(31)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,2H2,1H3,(H,28,31)
InChIKeyCATXWSJWHIPOFY-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.17
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3255947) has the molecular formula C26H18FN3O4S and a molecular weight of 487.51 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3255947
Molecular FormulaC26H18FN3O4S
Molecular Weight487.51 g/mol
Exact Mass487.10
IUPAC Nameethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc4ccccc34)scc12
InChIInChI=1S/C26H18FN3O4S/c1-2-34-26(33)22-20-14-35-24(21(20)25(32)30(29-22)17-12-10-16(27)11-13-17)28-23(31)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,2H2,1H3,(H,28,31)
InChIKeyCATXWSJWHIPOFY-UHFFFAOYSA-N
XLogP5.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4135696
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5214687
ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030996
ethyl 5-(3-chloropropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4581083
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-[(2-methoxycarbonylbenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 44893093
ethyl 5-[(2-iodobenzoyl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 3255947) is ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc4ccccc34)scc12.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is CATXWSJWHIPOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O4S/c1-2-34-26(33)22-20-14-35-24(21(20)25(32)30(29-22)17-12-10-16(27)11-13-17)28-23(31)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,2H2,1H3,(H,28,31).
What are the key properties of ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3255947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).