2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate

C14H16N2O2S — CID 81444536

IUPAC2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate
SMILESCc1cc(N)c(N)c(C(=O)OCCc2cccs2)c1
InChIInChI=1S/C14H16N2O2S/c1-9-7-11(13(16)12(15)8-9)14(17)18-5-4-10-3-2-6-19-10/h2-3,6-8H,4-5,15-16H2,1H3
InChIKeyYJESJJVDUZEDIP-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.62
Rot. Bonds4

About 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate

2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate (PubChem CID 81444536) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate
PubChem CID81444536
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate
SMILESCc1cc(N)c(N)c(C(=O)OCCc2cccs2)c1
InChIInChI=1S/C14H16N2O2S/c1-9-7-11(13(16)12(15)8-9)14(17)18-5-4-10-3-2-6-19-10/h2-3,6-8H,4-5,15-16H2,1H3
InChIKeyYJESJJVDUZEDIP-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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

2-thiophen-2-ylethyl 2-amino-4-methoxybenzoate
CID 78960520
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
2-thiophen-2-ylethyl 2-amino-6-methoxybenzoate
CID 81413803
2-thiophen-2-ylethyl 2-fluoro-4-methoxybenzoate
CID 113227820
5-methyl-2-(2-thiophen-2-ylethoxy)benzoic acid
CID 55220019
2-thiophen-2-ylethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75499844
2-thiophen-2-ylethyl 3-(aminomethyl)benzoate
CID 54966662
2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate
CID 106777636
2-thiophen-2-ylethyl 3-amino-2-methylpropanoate
CID 62669004
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
CID 107167083
3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
CID 11960620
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate?
The IUPAC name of 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate (CID 81444536) is 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate?
The canonical SMILES for 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate is Cc1cc(N)c(N)c(C(=O)OCCc2cccs2)c1.
What is the InChIKey of 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate?
The InChIKey is YJESJJVDUZEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-7-11(13(16)12(15)8-9)14(17)18-5-4-10-3-2-6-19-10/h2-3,6-8H,4-5,15-16H2,1H3.
What are the key properties of 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate?
2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate has a molecular weight of 276.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate is sourced from PubChem (CID 81444536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).