4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid

C17H19NO3S — CID 28859727

IUPAC4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
SMILESCCCCC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)O
InChIInChI=1S/C17H19NO3S/c1-3-4-5-14(19)18-16-15(17(20)21)13(10-22-16)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDCSQFMNCZSHSEQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.55
Rot. Bonds6

About 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid

4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid (PubChem CID 28859727) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
PubChem CID28859727
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
SMILESCCCCC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)O
InChIInChI=1S/C17H19NO3S/c1-3-4-5-14(19)18-16-15(17(20)21)13(10-22-16)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDCSQFMNCZSHSEQ-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 143954326
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid (CID 28859727) is 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid is CCCCC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid?
The InChIKey is DCSQFMNCZSHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-4-5-14(19)18-16-15(17(20)21)13(10-22-16)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid?
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 28859727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).