methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate

C16H16N2O2S — CID 107803587

IUPACmethyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2cccc(C)c2C#N)s1
InChIInChI=1S/C16H16N2O2S/c1-11-4-3-5-15(14(11)9-17)18-10-13-7-6-12(21-13)8-16(19)20-2/h3-7,18H,8,10H2,1-2H3
InChIKeyDBHNGIHUEUWLMN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.26
Rot. Bonds5

About methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate (PubChem CID 107803587) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
PubChem CID107803587
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2cccc(C)c2C#N)s1
InChIInChI=1S/C16H16N2O2S/c1-11-4-3-5-15(14(11)9-17)18-10-13-7-6-12(21-13)8-16(19)20-2/h3-7,18H,8,10H2,1-2H3
InChIKeyDBHNGIHUEUWLMN-UHFFFAOYSA-N
XLogP3.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-cyano-3-methylanilino)acetate
CID 107799414
methyl 2-[5-[(3-fluoro-2-methylanilino)methyl]thiophen-2-yl]acetate
CID 82894432
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82886294
methyl 2-[5-[[2-(dimethylamino)anilino]methyl]thiophen-2-yl]acetate
CID 82887111
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid
CID 107803006
methyl 2-[5-[[(2-chloro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 82894273
methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82887366
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
CID 82887380
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate (CID 107803587) is methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2cccc(C)c2C#N)s1.
What is the InChIKey of methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate?
The InChIKey is DBHNGIHUEUWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-4-3-5-15(14(11)9-17)18-10-13-7-6-12(21-13)8-16(19)20-2/h3-7,18H,8,10H2,1-2H3.
What are the key properties of methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate has a molecular weight of 300.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 107803587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).