ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate

C15H15Br2NO2S — CID 102832187

IUPACethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(Br)c(C)s2)c(Br)c1
InChIInChI=1S/C15H15Br2NO2S/c1-3-20-15(19)10-4-5-14(13(17)6-10)18-8-11-7-12(16)9(2)21-11/h4-7,18H,3,8H2,1-2H3
InChIKeyYRKGVOJAIQBRBE-UHFFFAOYSA-N
MW433.17 g/mol
LogP5.37
Rot. Bonds5

About ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate

ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate (PubChem CID 102832187) has the molecular formula C15H15Br2NO2S and a molecular weight of 433.17 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
PubChem CID102832187
Molecular FormulaC15H15Br2NO2S
Molecular Weight433.17 g/mol
Exact Mass430.92
IUPAC Nameethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(Br)c(C)s2)c(Br)c1
InChIInChI=1S/C15H15Br2NO2S/c1-3-20-15(19)10-4-5-14(13(17)6-10)18-8-11-7-12(16)9(2)21-11/h4-7,18H,3,8H2,1-2H3
InChIKeyYRKGVOJAIQBRBE-UHFFFAOYSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.17
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
CID 65245847
ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43781190
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675161
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate (CID 102832187) is ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(Br)c(C)s2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
The InChIKey is YRKGVOJAIQBRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO2S/c1-3-20-15(19)10-4-5-14(13(17)6-10)18-8-11-7-12(16)9(2)21-11/h4-7,18H,3,8H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate?
ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate has a molecular weight of 433.17 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 102832187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).