methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate

C15H18N2O2S — CID 106014379

IUPACmethyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
SMILESCCc1ccc(CNc2ccc(N)cc2C(=O)OC)s1
InChIInChI=1S/C15H18N2O2S/c1-3-11-5-6-12(20-11)9-17-14-7-4-10(16)8-13(14)15(18)19-2/h4-8,17H,3,9,16H2,1-2H3
InChIKeyGQRZOFDQEXYNGR-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.29
Rot. Bonds5

About methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate

methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate (PubChem CID 106014379) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
PubChem CID106014379
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
SMILESCCc1ccc(CNc2ccc(N)cc2C(=O)OC)s1
InChIInChI=1S/C15H18N2O2S/c1-3-11-5-6-12(20-11)9-17-14-7-4-10(16)8-13(14)15(18)19-2/h4-8,17H,3,9,16H2,1-2H3
InChIKeyGQRZOFDQEXYNGR-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.29
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

methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 62989273
methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
CID 62990167
methyl 5-amino-2-(thian-4-ylmethylamino)benzoate
CID 113488192
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
propyl 5-amino-2-(propylamino)benzoate
CID 100638070

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate (CID 106014379) is methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate is CCc1ccc(CNc2ccc(N)cc2C(=O)OC)s1.
What is the InChIKey of methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate?
The InChIKey is GQRZOFDQEXYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-11-5-6-12(20-11)9-17-14-7-4-10(16)8-13(14)15(18)19-2/h4-8,17H,3,9,16H2,1-2H3.
What are the key properties of methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate?
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate has a molecular weight of 290.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 106014379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).