ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate

C16H20N2O2S — CID 65245847

IUPACethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(C)c(C)s2)c(N)c1
InChIInChI=1S/C16H20N2O2S/c1-4-20-16(19)12-5-6-15(14(17)8-12)18-9-13-7-10(2)11(3)21-13/h5-8,18H,4,9,17H2,1-3H3
InChIKeyBFGQNTJIBWGSPE-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.74
Rot. Bonds5

About ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate

ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate (PubChem CID 65245847) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
PubChem CID65245847
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(C)c(C)s2)c(N)c1
InChIInChI=1S/C16H20N2O2S/c1-4-20-16(19)12-5-6-15(14(17)8-12)18-9-13-7-10(2)11(3)21-13/h5-8,18H,4,9,17H2,1-3H3
InChIKeyBFGQNTJIBWGSPE-UHFFFAOYSA-N
XLogP3.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102832187
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ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate
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2-N-[(4,5-dimethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 65246171
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
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ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
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CID 61306021

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate (CID 65245847) is ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(C)c(C)s2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate?
The InChIKey is BFGQNTJIBWGSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-20-16(19)12-5-6-15(14(17)8-12)18-9-13-7-10(2)11(3)21-13/h5-8,18H,4,9,17H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate?
ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate has a molecular weight of 304.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 65245847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).