3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid

C23H20N2O3S — CID 91095883

IUPAC3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)c(-c2ccc(-c3cccc(CNC(C)=O)c3)cc2)c1C#N
InChIInChI=1S/C23H20N2O3S/c1-3-20-19(12-24)21(22(29-20)23(27)28)17-9-7-16(8-10-17)18-6-4-5-15(11-18)13-25-14(2)26/h4-11H,3,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyROSOPHTWYMXJES-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.85
Rot. Bonds6

About 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid

3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid (PubChem CID 91095883) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid
PubChem CID91095883
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)c(-c2ccc(-c3cccc(CNC(C)=O)c3)cc2)c1C#N
InChIInChI=1S/C23H20N2O3S/c1-3-20-19(12-24)21(22(29-20)23(27)28)17-9-7-16(8-10-17)18-6-4-5-15(11-18)13-25-14(2)26/h4-11H,3,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyROSOPHTWYMXJES-UHFFFAOYSA-N
XLogP4.85
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 56704021
4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
CID 91131002
4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride
CID 159284297
acetamide;ethane;N-[[4-(3-propylphenyl)phenyl]methyl]acetamide
CID 156747649
N-[[3-[2-(methylamino)-4-pyridinyl]phenyl]methyl]acetamide
CID 123422465
N-[[3-(6-amino-3-pyridinyl)phenyl]methyl]acetamide
CID 90125227
5-ethyl-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-4-methanimidoylthiophene-2-carboxylic acid
CID 143082094
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
N-[[3-(2-amino-4-pyridinyl)phenyl]methyl]acetamide
CID 144513421
N-[[3-(5-ethyl-5-methyl-4H-1,2-oxazol-3-yl)phenyl]methyl]acetamide
CID 45110112
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid?
The IUPAC name of 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid (CID 91095883) is 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid is CCc1sc(C(=O)O)c(-c2ccc(-c3cccc(CNC(C)=O)c3)cc2)c1C#N.
What is the InChIKey of 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid?
The InChIKey is ROSOPHTWYMXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-3-20-19(12-24)21(22(29-20)23(27)28)17-9-7-16(8-10-17)18-6-4-5-15(11-18)13-25-14(2)26/h4-11H,3,13H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid?
3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 91095883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).