ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C19H22BrNO4S — CID 1078796

IUPACethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1
InChIInChI=1S/C19H22BrNO4S/c1-5-24-18(23)16-15(13-6-10(20)9(2)26-13)14-11(22)7-19(3,4)8-12(14)25-17(16)21/h6,15H,5,7-8,21H2,1-4H3/t15-/m1/s1
InChIKeyHKLDODQGCIUDNU-OAHLLOKOSA-N
MW440.36 g/mol
LogP4.31
Rot. Bonds3

About ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1078796) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID1078796
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Nameethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1
InChIInChI=1S/C19H22BrNO4S/c1-5-24-18(23)16-15(13-6-10(20)9(2)26-13)14-11(22)7-19(3,4)8-12(14)25-17(16)21/h6,15H,5,7-8,21H2,1-4H3/t15-/m1/s1
InChIKeyHKLDODQGCIUDNU-OAHLLOKOSA-N
XLogP4.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270729
ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2859138
ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1050521
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513
ethyl (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 8613994
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846
ethyl (4S)-2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 7037141

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1078796) is ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1.
What is the InChIKey of ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is HKLDODQGCIUDNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-5-24-18(23)16-15(13-6-10(20)9(2)26-13)14-11(22)7-19(3,4)8-12(14)25-17(16)21/h6,15H,5,7-8,21H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl (4R)-2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 440.36 g/mol, XLogP of 4.31, 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-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1078796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).