ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

C29H33N3O4S — CID 16818539

IUPACethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)scc12
InChIInChI=1S/C29H33N3O4S/c1-4-36-27(34)24-22-15-37-25(30-28(35)29-12-17-9-18(13-29)11-19(10-17)14-29)23(22)26(33)32(31-24)21-7-5-20(6-8-21)16(2)3/h5-8,15-19H,4,9-14H2,1-3H3,(H,30,35)
InChIKeyCPMFBCHZIDBGHY-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.90
Rot. Bonds6

About ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818539) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818539
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Nameethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)scc12
InChIInChI=1S/C29H33N3O4S/c1-4-36-27(34)24-22-15-37-25(30-28(35)29-12-17-9-18(13-29)11-19(10-17)14-29)23(22)26(33)32(31-24)21-7-5-20(6-8-21)16(2)3/h5-8,15-19H,4,9-14H2,1-3H3,(H,30,35)
InChIKeyCPMFBCHZIDBGHY-UHFFFAOYSA-N
XLogP5.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 16818539) is ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)scc12.
What is the InChIKey of ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is CPMFBCHZIDBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-4-36-27(34)24-22-15-37-25(30-28(35)29-12-17-9-18(13-29)11-19(10-17)14-29)23(22)26(33)32(31-24)21-7-5-20(6-8-21)16(2)3/h5-8,15-19H,4,9-14H2,1-3H3,(H,30,35).
What are the key properties of ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 5.90, 6 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)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).