ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate

C17H17N5O4S — CID 11292142

IUPACethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2sc3c(c2C(N)=O)CCCC3)c(=O)c(C#N)c1N
InChIInChI=1S/C17H17N5O4S/c1-2-26-17(25)13-12(19)9(7-18)15(24)22(21-13)16-11(14(20)23)8-5-3-4-6-10(8)27-16/h2-6,19H2,1H3,(H2,20,23)
InChIKeyYLGQSGMZYFQBDR-UHFFFAOYSA-N
MW387.42 g/mol
LogP0.90
Rot. Bonds4

About ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate

ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate (PubChem CID 11292142) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate
PubChem CID11292142
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Nameethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2sc3c(c2C(N)=O)CCCC3)c(=O)c(C#N)c1N
InChIInChI=1S/C17H17N5O4S/c1-2-26-17(25)13-12(19)9(7-18)15(24)22(21-13)16-11(14(20)23)8-5-3-4-6-10(8)27-16/h2-6,19H2,1H3,(H2,20,23)
InChIKeyYLGQSGMZYFQBDR-UHFFFAOYSA-N
XLogP0.90
TPSA154.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

Analyze ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate (CID 11292142) is ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2sc3c(c2C(N)=O)CCCC3)c(=O)c(C#N)c1N.
What is the InChIKey of ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate?
The InChIKey is YLGQSGMZYFQBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-2-26-17(25)13-12(19)9(7-18)15(24)22(21-13)16-11(14(20)23)8-5-3-4-6-10(8)27-16/h2-6,19H2,1H3,(H2,20,23).
What are the key properties of ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate?
ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyano-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 11292142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).