4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

C23H19NO4S — CID 143954291

IUPAC4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESCc1ccc2oc(-c3csc(NC(=O)CCc4ccccc4)c3C(=O)O)cc2c1
InChIInChI=1S/C23H19NO4S/c1-14-7-9-18-16(11-14)12-19(28-18)17-13-29-22(21(17)23(26)27)24-20(25)10-8-15-5-3-2-4-6-15/h2-7,9,11-13H,8,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyXDYAQKILXWDLAO-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.74
Rot. Bonds6

About 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 143954291) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
PubChem CID143954291
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESCc1ccc2oc(-c3csc(NC(=O)CCc4ccccc4)c3C(=O)O)cc2c1
InChIInChI=1S/C23H19NO4S/c1-14-7-9-18-16(11-14)12-19(28-18)17-13-29-22(21(17)23(26)27)24-20(25)10-8-15-5-3-2-4-6-15/h2-7,9,11-13H,8,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyXDYAQKILXWDLAO-UHFFFAOYSA-N
XLogP5.74
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 8702470
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 143954326
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 58295584
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (CID 143954291) is 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is Cc1ccc2oc(-c3csc(NC(=O)CCc4ccccc4)c3C(=O)O)cc2c1.
What is the InChIKey of 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is XDYAQKILXWDLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-14-7-9-18-16(11-14)12-19(28-18)17-13-29-22(21(17)23(26)27)24-20(25)10-8-15-5-3-2-4-6-15/h2-7,9,11-13H,8,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1-benzofuran-2-yl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 143954291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).