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

C17H19NO4S — CID 6541467

IUPACethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1sccc1C
InChIInChI=1S/C17H19NO4S/c1-3-21-17(20)14-13(15-9(2)7-8-23-15)12-10(19)5-4-6-11(12)22-16(14)18/h7-8,13H,3-6,18H2,1-2H3/t13-/m1/s1
InChIKeyLWSCMNNJVIMFRK-CYBMUJFWSA-N
MW333.41 g/mol
LogP2.91
Rot. Bonds3

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

ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 6541467) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID6541467
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1sccc1C
InChIInChI=1S/C17H19NO4S/c1-3-21-17(20)14-13(15-9(2)7-8-23-15)12-10(19)5-4-6-11(12)22-16(14)18/h7-8,13H,3-6,18H2,1-2H3/t13-/m1/s1
InChIKeyLWSCMNNJVIMFRK-CYBMUJFWSA-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

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

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Related Compounds

ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3652210
ethyl 2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 42647808
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943951
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1045965
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592
ethyl (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 980883
ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 51389683

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 6541467) is ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1sccc1C.
What is the InChIKey of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is LWSCMNNJVIMFRK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-21-17(20)14-13(15-9(2)7-8-23-15)12-10(19)5-4-6-11(12)22-16(14)18/h7-8,13H,3-6,18H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl (4R)-2-amino-4-(3-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 (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 6541467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).