ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate

C16H17NO4S — CID 2858017

IUPACethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C16H17NO4S/c1-2-20-16(19)14-13(11-7-4-8-22-11)12-9(18)5-3-6-10(12)21-15(14)17/h4,7-8,13H,2-3,5-6,17H2,1H3
InChIKeyJZSSNGMOABOMSP-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.60
Rot. Bonds3

About ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 2858017) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID2858017
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C16H17NO4S/c1-2-20-16(19)14-13(11-7-4-8-22-11)12-9(18)5-3-6-10(12)21-15(14)17/h4,7-8,13H,2-3,5-6,17H2,1H3
InChIKeyJZSSNGMOABOMSP-UHFFFAOYSA-N
XLogP2.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-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 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 2858017) is ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1.
What is the InChIKey of ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is JZSSNGMOABOMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-20-16(19)14-13(11-7-4-8-22-11)12-9(18)5-3-6-10(12)21-15(14)17/h4,7-8,13H,2-3,5-6,17H2,1H3.
What are the key properties of ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 2858017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).