2-thiophen-2-ylethyl 3-(aminomethyl)benzoate

C14H15NO2S — CID 54966662

IUPAC2-thiophen-2-ylethyl 3-(aminomethyl)benzoate
SMILESNCc1cccc(C(=O)OCCc2cccs2)c1
InChIInChI=1S/C14H15NO2S/c15-10-11-3-1-4-12(9-11)14(16)17-7-6-13-5-2-8-18-13/h1-5,8-9H,6-7,10,15H2
InChIKeyPNTKEKAJUUDUAM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.61
Rot. Bonds5

About 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate

2-thiophen-2-ylethyl 3-(aminomethyl)benzoate (PubChem CID 54966662) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 3-(aminomethyl)benzoate
PubChem CID54966662
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-thiophen-2-ylethyl 3-(aminomethyl)benzoate
SMILESNCc1cccc(C(=O)OCCc2cccs2)c1
InChIInChI=1S/C14H15NO2S/c15-10-11-3-1-4-12(9-11)14(16)17-7-6-13-5-2-8-18-13/h1-5,8-9H,6-7,10,15H2
InChIKeyPNTKEKAJUUDUAM-UHFFFAOYSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-ylethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51096159
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
ethyl 3-(aminomethyl)benzoate
CID 15079215
2-thiophen-2-ylethyl imidazo[1,2-a]pyridine-7-carboxylate
CID 75397455
hexyl 3-(aminomethyl)benzoate
CID 61302496
2-thiophen-2-ylethyl 3-amino-2-methylpropanoate
CID 62669004
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
2-thiophen-2-ylethyl 2-amino-6-methoxybenzoate
CID 81413803
3-(thiophen-2-ylmethyl)benzoyl chloride
CID 175504095
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
[3,5-difluoro-4-(2-thiophen-2-ylethoxy)phenyl]methanamine
CID 79886131

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate?
The IUPAC name of 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate (CID 54966662) is 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate?
The canonical SMILES for 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate is NCc1cccc(C(=O)OCCc2cccs2)c1.
What is the InChIKey of 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate?
The InChIKey is PNTKEKAJUUDUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c15-10-11-3-1-4-12(9-11)14(16)17-7-6-13-5-2-8-18-13/h1-5,8-9H,6-7,10,15H2.
What are the key properties of 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate?
2-thiophen-2-ylethyl 3-(aminomethyl)benzoate has a molecular weight of 261.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 3-(aminomethyl)benzoate is sourced from PubChem (CID 54966662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).