[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C22H18N2O3S — CID 55512405

IUPAC[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2ccc(-c3ccccc3C#N)cc2)s1
InChIInChI=1S/C22H18N2O3S/c1-15-6-11-20(28-15)22(26)24-13-21(25)27-14-16-7-9-17(10-8-16)19-5-3-2-4-18(19)12-23/h2-11H,13-14H2,1H3,(H,24,26)
InChIKeyFUDDUBKNZUKUDY-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.07
Rot. Bonds6

About [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 55512405) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID55512405
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2ccc(-c3ccccc3C#N)cc2)s1
InChIInChI=1S/C22H18N2O3S/c1-15-6-11-20(28-15)22(26)24-13-21(25)27-14-16-7-9-17(10-8-16)19-5-3-2-4-18(19)12-23/h2-11H,13-14H2,1H3,(H,24,26)
InChIKeyFUDDUBKNZUKUDY-UHFFFAOYSA-N
XLogP4.07
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 55512405) is [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCc2ccc(-c3ccccc3C#N)cc2)s1.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is FUDDUBKNZUKUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-15-6-11-20(28-15)22(26)24-13-21(25)27-14-16-7-9-17(10-8-16)19-5-3-2-4-18(19)12-23/h2-11H,13-14H2,1H3,(H,24,26).
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 390.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 55512405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).