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

C26H26ClN3O4S — CID 16818894

IUPACethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)scc12
InChIInChI=1S/C26H26ClN3O4S/c1-2-34-24(32)21-19-13-35-22(20(19)23(31)30(29-21)18-5-3-4-17(27)9-18)28-25(33)26-10-14-6-15(11-26)8-16(7-14)12-26/h3-5,9,13-16H,2,6-8,10-12H2,1H3,(H,28,33)
InChIKeyZWVUKZFMNZIWIB-UHFFFAOYSA-N
MW512.03 g/mol
LogP5.43
Rot. Bonds5

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

ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818894) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818894
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Nameethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)scc12
InChIInChI=1S/C26H26ClN3O4S/c1-2-34-24(32)21-19-13-35-22(20(19)23(31)30(29-21)18-5-3-4-17(27)9-18)28-25(33)26-10-14-6-15(11-26)8-16(7-14)12-26/h3-5,9,13-16H,2,6-8,10-12H2,1H3,(H,28,33)
InChIKeyZWVUKZFMNZIWIB-UHFFFAOYSA-N
XLogP5.43
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818539
ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 53475391
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-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818977
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)-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-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168
ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 5-[(4-chloro-3-nitrobenzoyl)amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818944

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818894) is ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)scc12.
What is the InChIKey of ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ZWVUKZFMNZIWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-2-34-24(32)21-19-13-35-22(20(19)23(31)30(29-21)18-5-3-4-17(27)9-18)28-25(33)26-10-14-6-15(11-26)8-16(7-14)12-26/h3-5,9,13-16H,2,6-8,10-12H2,1H3,(H,28,33).
What are the key properties of ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 512.03 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(adamantane-1-carbonylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).