ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate

C15H22N2O2S — CID 115546654

IUPACethyl 2-amino-3-(thian-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCC2CCCCS2)c1N
InChIInChI=1S/C15H22N2O2S/c1-2-19-15(18)12-7-5-8-13(14(12)16)17-10-11-6-3-4-9-20-11/h5,7-8,11,17H,2-4,6,9-10,16H2,1H3
InChIKeyKUBUTIOCOHMOAC-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate

ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate (PubChem CID 115546654) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(thian-2-ylmethylamino)benzoate
PubChem CID115546654
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl 2-amino-3-(thian-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCC2CCCCS2)c1N
InChIInChI=1S/C15H22N2O2S/c1-2-19-15(18)12-7-5-8-13(14(12)16)17-10-11-6-3-4-9-20-11/h5,7-8,11,17H,2-4,6,9-10,16H2,1H3
InChIKeyKUBUTIOCOHMOAC-UHFFFAOYSA-N
XLogP3.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.14
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 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
CID 80586072
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate (CID 115546654) is ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate is CCOC(=O)c1cccc(NCC2CCCCS2)c1N.
What is the InChIKey of ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate?
The InChIKey is KUBUTIOCOHMOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-19-15(18)12-7-5-8-13(14(12)16)17-10-11-6-3-4-9-20-11/h5,7-8,11,17H,2-4,6,9-10,16H2,1H3.
What are the key properties of ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate?
ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate has a molecular weight of 294.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate is sourced from PubChem (CID 115546654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).