3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid

C24H23NO3S — CID 11632823

IUPAC3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C24H23NO3S/c1-15(2)28-21-8-6-18(13-19(21)14-25)22-9-10-23(29-22)20-7-4-17(12-16(20)3)5-11-24(26)27/h4,6-10,12-13,15H,5,11H2,1-3H3,(H,26,27)
InChIKeyPYFCPUVKSLJFQH-UHFFFAOYSA-N
MW405.52 g/mol
LogP6.07
Rot. Bonds7

About 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid

3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid (PubChem CID 11632823) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid
PubChem CID11632823
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C24H23NO3S/c1-15(2)28-21-8-6-18(13-19(21)14-25)22-9-10-23(29-22)20-7-4-17(12-16(20)3)5-11-24(26)27/h4,6-10,12-13,15H,5,11H2,1-3H3,(H,26,27)
InChIKeyPYFCPUVKSLJFQH-UHFFFAOYSA-N
XLogP6.07
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid
CID 70692732
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 11589859
3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11646599
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
CID 58367148
5-(2,4-dimethylphenyl)-2-propan-2-yloxybenzonitrile
CID 175684018
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 11501873
5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
CID 53232877
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
CID 58367155
tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 58367241
CID 67281332
CID 67281332

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid (CID 11632823) is 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid?
The InChIKey is PYFCPUVKSLJFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-15(2)28-21-8-6-18(13-19(21)14-25)22-9-10-23(29-22)20-7-4-17(12-16(20)3)5-11-24(26)27/h4,6-10,12-13,15H,5,11H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid has a molecular weight of 405.52 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11632823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).