methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate

C15H16BrNO2S — CID 61000927

IUPACmethyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(C)c2ccc(Br)s2)c(C)c1
InChIInChI=1S/C15H16BrNO2S/c1-9-8-11(15(18)19-3)4-5-12(9)17-10(2)13-6-7-14(16)20-13/h4-8,10,17H,1-3H3
InChIKeyOQFNRZFHVQPQRR-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.78
Rot. Bonds4

About methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate

methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate (PubChem CID 61000927) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
PubChem CID61000927
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Namemethyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(C)c2ccc(Br)s2)c(C)c1
InChIInChI=1S/C15H16BrNO2S/c1-9-8-11(15(18)19-3)4-5-12(9)17-10(2)13-6-7-14(16)20-13/h4-8,10,17H,1-3H3
InChIKeyOQFNRZFHVQPQRR-UHFFFAOYSA-N
XLogP4.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(5-bromothiophen-2-yl)ethylamino]-N,3-dimethylbenzamide
CID 61001055
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
CID 106953509
methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43714756
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
CID 62535082
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
N-[3-[1-(5-bromothiophen-2-yl)ethylamino]-4-methylphenyl]acetamide
CID 61000928
propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63427373
methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63451797
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639
N-[1-(5-bromothiophen-2-yl)ethyl]-2,4-di(propan-2-yl)aniline
CID 63434709

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate (CID 61000927) is methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate is COC(=O)c1ccc(NC(C)c2ccc(Br)s2)c(C)c1.
What is the InChIKey of methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate?
The InChIKey is OQFNRZFHVQPQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-9-8-11(15(18)19-3)4-5-12(9)17-10(2)13-6-7-14(16)20-13/h4-8,10,17H,1-3H3.
What are the key properties of methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate?
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate has a molecular weight of 354.27 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate is sourced from PubChem (CID 61000927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).