methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate

C15H13FN2O2S — CID 82886294

IUPACmethyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc(C#N)cc2F)s1
InChIInChI=1S/C15H13FN2O2S/c1-20-15(19)7-11-3-4-12(21-11)9-18-14-5-2-10(8-17)6-13(14)16/h2-6,18H,7,9H2,1H3
InChIKeyJZTKKHJIHHQSGC-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate (PubChem CID 82886294) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
PubChem CID82886294
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Namemethyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc(C#N)cc2F)s1
InChIInChI=1S/C15H13FN2O2S/c1-20-15(19)7-11-3-4-12(21-11)9-18-14-5-2-10(8-17)6-13(14)16/h2-6,18H,7,9H2,1H3
InChIKeyJZTKKHJIHHQSGC-UHFFFAOYSA-N
XLogP3.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-[(4-chloro-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894934
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate
CID 82887799
methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82887366
methyl 2-[5-[(3-fluoro-2-methylanilino)methyl]thiophen-2-yl]acetate
CID 82894432
methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
CID 107803587
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 102836936
methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
CID 82894492
N-[4-[(4-cyano-2-fluoroanilino)methyl]phenyl]acetamide
CID 78916095
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
methyl 2-[5-[(5-bromo-2-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887609
methyl 2-[5-[(2-chloro-5-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate (CID 82886294) is methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2ccc(C#N)cc2F)s1.
What is the InChIKey of methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate?
The InChIKey is JZTKKHJIHHQSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-20-15(19)7-11-3-4-12(21-11)9-18-14-5-2-10(8-17)6-13(14)16/h2-6,18H,7,9H2,1H3.
What are the key properties of methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate has a molecular weight of 304.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82886294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).