methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate

C16H16N2O2S — CID 82887366

IUPACmethyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2ccc(C#N)cc2)s1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)8-14-6-7-15(21-14)11-18-10-13-4-2-12(9-17)3-5-13/h2-7,18H,8,10-11H2,1H3
InChIKeyAZFYDCDPBQOYAC-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate (PubChem CID 82887366) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate
PubChem CID82887366
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2ccc(C#N)cc2)s1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)8-14-6-7-15(21-14)11-18-10-13-4-2-12(9-17)3-5-13/h2-7,18H,8,10-11H2,1H3
InChIKeyAZFYDCDPBQOYAC-UHFFFAOYSA-N
XLogP2.63
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82886294
2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894251
methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 104588985
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894798
methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
CID 107803587
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
methyl 2-[5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophen-2-yl]acetate
CID 82894708
methyl 2-[5-[(1,2-oxazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 114185987
methyl 2-[5-[[(3-ethylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82895050
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate (CID 82887366) is methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCc2ccc(C#N)cc2)s1.
What is the InChIKey of methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is AZFYDCDPBQOYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-16(19)8-14-6-7-15(21-14)11-18-10-13-4-2-12(9-17)3-5-13/h2-7,18H,8,10-11H2,1H3.
What are the key properties of methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 300.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82887366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).