ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C19H20ClN3O3S — CID 53475391

IUPACethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCCCNc1scc2c(C(=O)OCC)nn(-c3cccc(Cl)c3)c(=O)c12
InChIInChI=1S/C19H20ClN3O3S/c1-3-5-9-21-17-15-14(11-27-17)16(19(25)26-4-2)22-23(18(15)24)13-8-6-7-12(20)10-13/h6-8,10-11,21H,3-5,9H2,1-2H3
InChIKeyCRSAWZWVZUBOSP-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.49
Rot. Bonds7

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

ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 53475391) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID53475391
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Nameethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCCCNc1scc2c(C(=O)OCC)nn(-c3cccc(Cl)c3)c(=O)c12
InChIInChI=1S/C19H20ClN3O3S/c1-3-5-9-21-17-15-14(11-27-17)16(19(25)26-4-2)22-23(18(15)24)13-8-6-7-12(20)10-13/h6-8,10-11,21H,3-5,9H2,1-2H3
InChIKeyCRSAWZWVZUBOSP-UHFFFAOYSA-N
XLogP4.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-chlorophenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818977
ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818894
ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818923
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818954
ethyl 3-(3-chlorophenyl)-5-(furan-2-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818989
ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892978
ethyl 3-(3-chlorophenyl)-5-[(2,3-dimethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818917
ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892972
ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502087
ethyl 5-(butanoylamino)-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502050
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 53475391) is ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCCCNc1scc2c(C(=O)OCC)nn(-c3cccc(Cl)c3)c(=O)c12.
What is the InChIKey of ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is CRSAWZWVZUBOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-3-5-9-21-17-15-14(11-27-17)16(19(25)26-4-2)22-23(18(15)24)13-8-6-7-12(20)10-13/h6-8,10-11,21H,3-5,9H2,1-2H3.
What are the key properties of ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 405.91 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 53475391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).