5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid

C19H21NO3S — CID 123448505

IUPAC5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(OCC(C)C)c(C#N)c2)sc(C(=O)O)c1C
InChIInChI=1S/C19H21NO3S/c1-5-15-12(4)17(19(21)22)24-18(15)13-6-7-16(14(8-13)9-20)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3,(H,21,22)
InChIKeyIVJFVOFMKOMXQF-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.89
Rot. Bonds6

About 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid

5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid (PubChem CID 123448505) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid
PubChem CID123448505
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(OCC(C)C)c(C#N)c2)sc(C(=O)O)c1C
InChIInChI=1S/C19H21NO3S/c1-5-15-12(4)17(19(21)22)24-18(15)13-6-7-16(14(8-13)9-20)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3,(H,21,22)
InChIKeyIVJFVOFMKOMXQF-UHFFFAOYSA-N
XLogP4.89
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 152753455
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91755067
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 156897052
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 123845473
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-[(E)-(2-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 172511048

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid (CID 123448505) is 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid is CCc1c(-c2ccc(OCC(C)C)c(C#N)c2)sc(C(=O)O)c1C.
What is the InChIKey of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid?
The InChIKey is IVJFVOFMKOMXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-5-15-12(4)17(19(21)22)24-18(15)13-6-7-16(14(8-13)9-20)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3,(H,21,22).
What are the key properties of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid?
5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-4-ethyl-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 123448505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).