3-(thiophen-2-ylmethylamino)benzoate

C12H10NO2S- — CID 6954625

IUPAC3-(thiophen-2-ylmethylamino)benzoate
SMILESO=C([O-])c1cccc(NCc2cccs2)c1
InChIInChI=1S/C12H11NO2S/c14-12(15)9-3-1-4-10(7-9)13-8-11-5-2-6-16-11/h1-7,13H,8H2,(H,14,15)/p-1
InChIKeyNLPALFQBTRMEPX-UHFFFAOYSA-M
MW232.28 g/mol
LogP1.72
Rot. Bonds4

About 3-(thiophen-2-ylmethylamino)benzoate

3-(thiophen-2-ylmethylamino)benzoate (PubChem CID 6954625) has the molecular formula C12H10NO2S- and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylamino)benzoate
PubChem CID6954625
Molecular FormulaC12H10NO2S-
Molecular Weight232.28 g/mol
Exact Mass232.04
IUPAC Name3-(thiophen-2-ylmethylamino)benzoate
SMILESO=C([O-])c1cccc(NCc2cccs2)c1
InChIInChI=1S/C12H11NO2S/c14-12(15)9-3-1-4-10(7-9)13-8-11-5-2-6-16-11/h1-7,13H,8H2,(H,14,15)/p-1
InChIKeyNLPALFQBTRMEPX-UHFFFAOYSA-M
XLogP1.72
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(thiophen-2-ylmethylamino)benzene-1,3-dicarboxamide
CID 28711815
N-[3-(thiophen-2-ylmethylamino)phenyl]propanamide
CID 28661932
2-[3-(thiophen-2-ylmethylamino)phenoxy]acetamide
CID 43720191
N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(thiophen-2-ylmethylamino)benzamide
CID 50982275
3-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 29299237
2-(3-chloroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 37474298
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
3-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 4063762
3-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54803133
N-(thiophen-2-ylmethyl)naphthalen-2-amine
CID 4674609
3-(2H-tetrazol-5-yl)-N-(thiophen-2-ylmethyl)aniline
CID 43732043
N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-(thiophen-2-ylmethylamino)benzamide
CID 50980427

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylamino)benzoate?
The IUPAC name of 3-(thiophen-2-ylmethylamino)benzoate (CID 6954625) is 3-(thiophen-2-ylmethylamino)benzoate.
What is the SMILES notation for 3-(thiophen-2-ylmethylamino)benzoate?
The canonical SMILES for 3-(thiophen-2-ylmethylamino)benzoate is O=C([O-])c1cccc(NCc2cccs2)c1.
What is the InChIKey of 3-(thiophen-2-ylmethylamino)benzoate?
The InChIKey is NLPALFQBTRMEPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO2S/c14-12(15)9-3-1-4-10(7-9)13-8-11-5-2-6-16-11/h1-7,13H,8H2,(H,14,15)/p-1.
What are the key properties of 3-(thiophen-2-ylmethylamino)benzoate?
3-(thiophen-2-ylmethylamino)benzoate has a molecular weight of 232.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylamino)benzoate is sourced from PubChem (CID 6954625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).