ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate

C16H20N2O2S — CID 63295836

IUPACethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate
SMILESCCOC(=O)c1cc(NC(C)Cc2cccs2)ccc1N
InChIInChI=1S/C16H20N2O2S/c1-3-20-16(19)14-10-12(6-7-15(14)17)18-11(2)9-13-5-4-8-21-13/h4-8,10-11,18H,3,9,17H2,1-2H3
InChIKeyROSVPYNPARYTDL-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate

ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate (PubChem CID 63295836) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate
PubChem CID63295836
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate
SMILESCCOC(=O)c1cc(NC(C)Cc2cccs2)ccc1N
InChIInChI=1S/C16H20N2O2S/c1-3-20-16(19)14-10-12(6-7-15(14)17)18-11(2)9-13-5-4-8-21-13/h4-8,10-11,18H,3,9,17H2,1-2H3
InChIKeyROSVPYNPARYTDL-UHFFFAOYSA-N
XLogP3.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.55
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

1-[2-amino-4-(1-thiophen-2-ylpropan-2-ylamino)phenyl]ethanone
CID 104528838
ethyl 2-amino-5-(heptan-2-ylamino)benzoate
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ethyl 2-amino-5-(2-methylpropylamino)benzoate
CID 61312656
5-ethoxy-3-N-(1-thiophen-2-ylpropan-2-yl)benzene-1,3-diamine
CID 80735659
ethyl 2-amino-5-[1-(oxolan-2-yl)ethylamino]benzoate
CID 61305535
ethyl 2-amino-5-(2-methylbutylamino)benzoate
CID 62692505
4-(1-thiophen-2-ylpropan-2-ylamino)benzenesulfonamide
CID 63292300
5-methyl-N-(1-thiophen-2-ylpropan-2-yl)pyridin-3-amine
CID 115922260
methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate
CID 113499324
1-[2-amino-5-(1-thiophen-2-ylpropylamino)phenyl]ethanone
CID 104612544
1-[2-amino-5-(butan-2-ylamino)phenyl]ethanone
CID 104612184
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
The IUPAC name of ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate (CID 63295836) is ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate is CCOC(=O)c1cc(NC(C)Cc2cccs2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
The InChIKey is ROSVPYNPARYTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-20-16(19)14-10-12(6-7-15(14)17)18-11(2)9-13-5-4-8-21-13/h4-8,10-11,18H,3,9,17H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate has a molecular weight of 304.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate is sourced from PubChem (CID 63295836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).