propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate

C16H18BrNO2S — CID 63427373

IUPACpropan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(C)c2ccc(Br)s2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-10(2)20-16(19)12-4-6-13(7-5-12)18-11(3)14-8-9-15(17)21-14/h4-11,18H,1-3H3
InChIKeyKTYJQRPGYGPHSP-UHFFFAOYSA-N
MW368.30 g/mol
LogP5.25
Rot. Bonds5

About propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate

propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate (PubChem CID 63427373) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
PubChem CID63427373
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Namepropan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(C)c2ccc(Br)s2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-10(2)20-16(19)12-4-6-13(7-5-12)18-11(3)14-8-9-15(17)21-14/h4-11,18H,1-3H3
InChIKeyKTYJQRPGYGPHSP-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-(4-bromothiophen-2-yl)ethylamino]benzoate
CID 107354022
propan-2-yl 4-(1-phenylethylamino)benzoate
CID 43226962
2-[4-[1-(5-bromothiophen-2-yl)ethylamino]phenyl]acetamide
CID 54898078
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
CID 61000927
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 54898292
4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
CID 61333563
propan-2-yl 4-acetylbenzoate
CID 10878303
methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63451797
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
The IUPAC name of propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate (CID 63427373) is propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate is CC(C)OC(=O)c1ccc(NC(C)c2ccc(Br)s2)cc1.
What is the InChIKey of propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
The InChIKey is KTYJQRPGYGPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-10(2)20-16(19)12-4-6-13(7-5-12)18-11(3)14-8-9-15(17)21-14/h4-11,18H,1-3H3.
What are the key properties of propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
propan-2-yl 4-[1-(5-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-(5-bromothiophen-2-yl)ethylamino]benzoate is sourced from PubChem (CID 63427373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).