(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate

C14H16N2O2S — CID 61322167

IUPAC(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
SMILESCCc1ccc(COC(=O)c2ccc(N)cc2N)s1
InChIInChI=1S/C14H16N2O2S/c1-2-10-4-5-11(19-10)8-18-14(17)12-6-3-9(15)7-13(12)16/h3-7H,2,8,15-16H2,1H3
InChIKeyXYNSJXPMATYVGA-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.83
Rot. Bonds4

About (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate

(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate (PubChem CID 61322167) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
PubChem CID61322167
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
SMILESCCc1ccc(COC(=O)c2ccc(N)cc2N)s1
InChIInChI=1S/C14H16N2O2S/c1-2-10-4-5-11(19-10)8-18-14(17)12-6-3-9(15)7-13(12)16/h3-7H,2,8,15-16H2,1H3
InChIKeyXYNSJXPMATYVGA-UHFFFAOYSA-N
XLogP2.83
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.83
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

(5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate
CID 81095015
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate
CID 102878337
(5-ethylthiophen-2-yl)methyl 2-amino-6-ethoxybenzoate
CID 81394527
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
CID 61321408
(5-ethylthiophen-2-yl)methyl 3-(3-aminophenoxy)propanoate
CID 61316761
(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
CID 61321979
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467

Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate?
The IUPAC name of (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate (CID 61322167) is (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate.
What is the SMILES notation for (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate?
The canonical SMILES for (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate is CCc1ccc(COC(=O)c2ccc(N)cc2N)s1.
What is the InChIKey of (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate?
The InChIKey is XYNSJXPMATYVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-10-4-5-11(19-10)8-18-14(17)12-6-3-9(15)7-13(12)16/h3-7H,2,8,15-16H2,1H3.
What are the key properties of (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate?
(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate has a molecular weight of 276.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate is sourced from PubChem (CID 61322167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).