2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid

C15H14N2O2S — CID 82894491

IUPAC2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
SMILESN#CCc1ccc(NCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C15H14N2O2S/c16-8-7-11-1-3-12(4-2-11)17-10-14-6-5-13(20-14)9-15(18)19/h1-6,17H,7,9-10H2,(H,18,19)
InChIKeyNZORHMUIBDLDNQ-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.05
Rot. Bonds6

About 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid

2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894491) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894491
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
SMILESN#CCc1ccc(NCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C15H14N2O2S/c16-8-7-11-1-3-12(4-2-11)17-10-14-6-5-13(20-14)9-15(18)19/h1-6,17H,7,9-10H2,(H,18,19)
InChIKeyNZORHMUIBDLDNQ-UHFFFAOYSA-N
XLogP3.05
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid (CID 82894491) is 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid is N#CCc1ccc(NCc2ccc(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is NZORHMUIBDLDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c16-8-7-11-1-3-12(4-2-11)17-10-14-6-5-13(20-14)9-15(18)19/h1-6,17H,7,9-10H2,(H,18,19).
What are the key properties of 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 286.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).