methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate

C16H19NO2S — CID 63428059

IUPACmethyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
SMILESCCc1ccc(CNc2ccc(C)cc2C(=O)OC)s1
InChIInChI=1S/C16H19NO2S/c1-4-12-6-7-13(20-12)10-17-15-8-5-11(2)9-14(15)16(18)19-3/h5-9,17H,4,10H2,1-3H3
InChIKeyJNLXQPVNLIOIRG-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.02
Rot. Bonds5

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

methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate (PubChem CID 63428059) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
PubChem CID63428059
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
SMILESCCc1ccc(CNc2ccc(C)cc2C(=O)OC)s1
InChIInChI=1S/C16H19NO2S/c1-4-12-6-7-13(20-12)10-17-15-8-5-11(2)9-14(15)16(18)19-3/h5-9,17H,4,10H2,1-3H3
InChIKeyJNLXQPVNLIOIRG-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43679192
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate
CID 66413684
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-4-methylbenzamide
CID 103731815

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate (CID 63428059) is methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate is CCc1ccc(CNc2ccc(C)cc2C(=O)OC)s1.
What is the InChIKey of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate?
The InChIKey is JNLXQPVNLIOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-12-6-7-13(20-12)10-17-15-8-5-11(2)9-14(15)16(18)19-3/h5-9,17H,4,10H2,1-3H3.
What are the key properties of methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate?
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate has a molecular weight of 289.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate is sourced from PubChem (CID 63428059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).