ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C17H19NO4S — CID 2858178

IUPACethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1
InChIInChI=1S/C17H19NO4S/c1-3-21-17(20)15-14(12-8-7-9(2)23-12)13-10(19)5-4-6-11(13)22-16(15)18/h7-8,14H,3-6,18H2,1-2H3
InChIKeyNRHBHYGVLUFVEL-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.91
Rot. Bonds3

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

ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 2858178) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID2858178
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1
InChIInChI=1S/C17H19NO4S/c1-3-21-17(20)15-14(12-8-7-9(2)23-12)13-10(19)5-4-6-11(13)22-16(15)18/h7-8,14H,3-6,18H2,1-2H3
InChIKeyNRHBHYGVLUFVEL-UHFFFAOYSA-N
XLogP2.91
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 2858178) is ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1.
What is the InChIKey of ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is NRHBHYGVLUFVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-21-17(20)15-14(12-8-7-9(2)23-12)13-10(19)5-4-6-11(13)22-16(15)18/h7-8,14H,3-6,18H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 2858178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).