ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate

C14H16N2O2S — CID 66387124

IUPACethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2sccc2N)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)10-3-5-11(6-4-10)16-9-13-12(15)7-8-19-13/h3-8,16H,2,9,15H2,1H3
InChIKeyFXDPXVQZWOFZJL-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate

ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate (PubChem CID 66387124) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
PubChem CID66387124
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2sccc2N)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)10-3-5-11(6-4-10)16-9-13-12(15)7-8-19-13/h3-8,16H,2,9,15H2,1H3
InChIKeyFXDPXVQZWOFZJL-UHFFFAOYSA-N
XLogP3.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
CID 66387122
methyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139141
ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79610647
2-[(4-tert-butylanilino)methyl]thiophen-3-amine
CID 66385089
2-[(4-ethylsulfonylanilino)methyl]thiophen-3-amine
CID 66385944
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
2-[(4-chloroanilino)methyl]thiophen-3-amine
CID 66386898
N-[4-[(3-aminothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 66386931
2-[(4-butylanilino)methyl]thiophen-3-amine
CID 66387516
ethyl 4-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397874
ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate (CID 66387124) is ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2sccc2N)cc1.
What is the InChIKey of ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate?
The InChIKey is FXDPXVQZWOFZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-18-14(17)10-3-5-11(6-4-10)16-9-13-12(15)7-8-19-13/h3-8,16H,2,9,15H2,1H3.
What are the key properties of ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate?
ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate has a molecular weight of 276.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 66387124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).