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

C16H16BrNO4S — CID 3652210

IUPACethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(Br)s1
InChIInChI=1S/C16H16BrNO4S/c1-2-21-16(20)14-13(10-6-7-11(17)23-10)12-8(19)4-3-5-9(12)22-15(14)18/h6-7,13H,2-5,18H2,1H3
InChIKeyFLVKDCCQPYXMGM-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.36
Rot. Bonds3

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

ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 3652210) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID3652210
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Nameethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(Br)s1
InChIInChI=1S/C16H16BrNO4S/c1-2-21-16(20)14-13(10-6-7-11(17)23-10)12-8(19)4-3-5-9(12)22-15(14)18/h6-7,13H,2-5,18H2,1H3
InChIKeyFLVKDCCQPYXMGM-UHFFFAOYSA-N
XLogP3.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6541467
ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
ethyl 2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 42647808
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
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1050521
ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
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 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 3652210) is ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(Br)s1.
What is the InChIKey of ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is FLVKDCCQPYXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-2-21-16(20)14-13(10-6-7-11(17)23-10)12-8(19)4-3-5-9(12)22-15(14)18/h6-7,13H,2-5,18H2,1H3.
What are the key properties of ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 3.36, 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-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 3652210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).