methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate

C14H12N2O2S — CID 66622086

IUPACmethyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(C#N)c(N)s2)cc1
InChIInChI=1S/C14H12N2O2S/c1-18-14(17)10-4-2-9(3-5-10)6-12-7-11(8-15)13(16)19-12/h2-5,7H,6,16H2,1H3
InChIKeyPIRLKVLKBOVMKR-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.58
Rot. Bonds3

About methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate

methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate (PubChem CID 66622086) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate
PubChem CID66622086
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Namemethyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(C#N)c(N)s2)cc1
InChIInChI=1S/C14H12N2O2S/c1-18-14(17)10-4-2-9(3-5-10)6-12-7-11(8-15)13(16)19-12/h2-5,7H,6,16H2,1H3
InChIKeyPIRLKVLKBOVMKR-UHFFFAOYSA-N
XLogP2.58
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate (CID 66622086) is methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate is COC(=O)c1ccc(Cc2cc(C#N)c(N)s2)cc1.
What is the InChIKey of methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate?
The InChIKey is PIRLKVLKBOVMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-18-14(17)10-4-2-9(3-5-10)6-12-7-11(8-15)13(16)19-12/h2-5,7H,6,16H2,1H3.
What are the key properties of methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate?
methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate has a molecular weight of 272.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-4-cyanothiophen-2-yl)methyl]benzoate is sourced from PubChem (CID 66622086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).