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

C15H15NO4S — CID 649942

IUPACmethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C15H15NO4S/c1-19-15(18)13-12(10-6-3-7-21-10)11-8(17)4-2-5-9(11)20-14(13)16/h3,6-7,12H,2,4-5,16H2,1H3
InChIKeyCAMIZEHKPUFZKX-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.21
Rot. Bonds2

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

methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 649942) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID649942
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Namemethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C15H15NO4S/c1-19-15(18)13-12(10-6-3-7-21-10)11-8(17)4-2-5-9(11)20-14(13)16/h3,6-7,12H,2,4-5,16H2,1H3
InChIKeyCAMIZEHKPUFZKX-UHFFFAOYSA-N
XLogP2.21
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-7-methyl-5-oxo-4-thiophen-2-yl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 2839009
ethyl 2-amino-4-(3-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3250009
Ethyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 2858017
methyl 2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2889709
2-amino-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737878
ethyl 2-amino-4-(5-ethylthien-2-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858538
ethyl 2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3115240
2-amino-4-(3-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3156346
ethyl 2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3120990
ethyl 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858178
Methyl 2-methyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2859408
2-Amino-7-methyl-4-(5-methyl-2-thienyl)-5-oxo-4h,5h-pyrano[4,3-b]pyran-3-carbonitrile
CID 23798784

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 649942) is methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1.
What is the InChIKey of methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is CAMIZEHKPUFZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-15(18)13-12(10-6-3-7-21-10)11-8(17)4-2-5-9(11)20-14(13)16/h3,6-7,12H,2,4-5,16H2,1H3.
What are the key properties of methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 649942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).