methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate

C16H16N2O2S — CID 104696216

IUPACmethyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccccc1C#N)c1cccs1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)9-14(15-7-4-8-21-15)18-11-13-6-3-2-5-12(13)10-17/h2-8,14,18H,9,11H2,1H3
InChIKeyOUAORXPMZVSTIZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.01
Rot. Bonds6

About methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 104696216) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID104696216
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namemethyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccccc1C#N)c1cccs1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)9-14(15-7-4-8-21-15)18-11-13-6-3-2-5-12(13)10-17/h2-8,14,18H,9,11H2,1H3
InChIKeyOUAORXPMZVSTIZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 43401659
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034
methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115938013

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate (CID 104696216) is methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1ccccc1C#N)c1cccs1.
What is the InChIKey of methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is OUAORXPMZVSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-16(19)9-14(15-7-4-8-21-15)18-11-13-6-3-2-5-12(13)10-17/h2-8,14,18H,9,11H2,1H3.
What are the key properties of methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 300.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 104696216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).