propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate

C16H18BrNO2S — CID 107354022

IUPACpropan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-10(2)20-16(19)12-4-6-14(7-5-12)18-11(3)15-8-13(17)9-21-15/h4-11,18H,1-3H3
InChIKeyGTOMPXYSVFHCMP-UHFFFAOYSA-N
MW368.30 g/mol
LogP5.25
Rot. Bonds5

About propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate

propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate (PubChem CID 107354022) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate
PubChem CID107354022
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Namepropan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-10(2)20-16(19)12-4-6-14(7-5-12)18-11(3)15-8-13(17)9-21-15/h4-11,18H,1-3H3
InChIKeyGTOMPXYSVFHCMP-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.30
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63427373
ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107167756
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
propan-2-yl 4-(1-phenylethylamino)benzoate
CID 43226962
3-[1-(4-bromothiophen-2-yl)ethylamino]-N-methylbenzamide
CID 107167774
N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
CID 107354355
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
3-[1-(4-bromothiophen-2-yl)ethylamino]-N-ethylbenzamide
CID 107167773
N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
CID 107353898
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(tetrazol-1-yl)aniline
CID 107167771
N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline
CID 107167664
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
CID 107354351

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate?
The IUPAC name of propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate (CID 107354022) is propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate is CC(C)OC(=O)c1ccc(NC(C)c2cc(Br)cs2)cc1.
What is the InChIKey of propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate?
The InChIKey is GTOMPXYSVFHCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-10(2)20-16(19)12-4-6-14(7-5-12)18-11(3)15-8-13(17)9-21-15/h4-11,18H,1-3H3.
What are the key properties of propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate?
propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate has a molecular weight of 368.30 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate is sourced from PubChem (CID 107354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).