cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate

C24H26N4O6S — CID 68894674

IUPACcyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccsc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C24H26N4O6S/c1-2-28-22(29)21(26-17-7-6-11-25-13-17)19(20(27-28)16-10-12-35-14-16)23(30)32-15-33-24(31)34-18-8-4-3-5-9-18/h6-7,10-14,18,26H,2-5,8-9,15H2,1H3
InChIKeyKISFQSUTGWDZJL-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.73
Rot. Bonds8

About cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate

cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate (PubChem CID 68894674) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Namecyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate
PubChem CID68894674
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Namecyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccsc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cccnc2)c1=O
InChIInChI=1S/C24H26N4O6S/c1-2-28-22(29)21(26-17-7-6-11-25-13-17)19(20(27-28)16-10-12-35-14-16)23(30)32-15-33-24(31)34-18-8-4-3-5-9-18/h6-7,10-14,18,26H,2-5,8-9,15H2,1H3
InChIKeyKISFQSUTGWDZJL-UHFFFAOYSA-N
XLogP4.73
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?
The IUPAC name of cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate (CID 68894674) is cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate.
What is the SMILES notation for cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?
The canonical SMILES for cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate is CCn1nc(-c2ccsc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cccnc2)c1=O.
What is the InChIKey of cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?
The InChIKey is KISFQSUTGWDZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-2-28-22(29)21(26-17-7-6-11-25-13-17)19(20(27-28)16-10-12-35-14-16)23(30)32-15-33-24(31)34-18-8-4-3-5-9-18/h6-7,10-14,18,26H,2-5,8-9,15H2,1H3.
What are the key properties of cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?
cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate is sourced from PubChem (CID 68894674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).