5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid

C17H15NO5S — CID 6447862

IUPAC5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1c(CC(=O)O)sc(NC(=O)/C=C/c2ccccc2)c1C(=O)O
InChIInChI=1S/C17H15NO5S/c1-10-12(9-14(20)21)24-16(15(10)17(22)23)18-13(19)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b8-7+
InChIKeyYDHHQDSXFVCFLL-BQYQJAHWSA-N
MW345.38 g/mol
LogP3.03
Rot. Bonds6

About 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid

5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 6447862) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID6447862
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1c(CC(=O)O)sc(NC(=O)/C=C/c2ccccc2)c1C(=O)O
InChIInChI=1S/C17H15NO5S/c1-10-12(9-14(20)21)24-16(15(10)17(22)23)18-13(19)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b8-7+
InChIKeyYDHHQDSXFVCFLL-BQYQJAHWSA-N
XLogP3.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 6447862) is 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid is Cc1c(CC(=O)O)sc(NC(=O)/C=C/c2ccccc2)c1C(=O)O.
What is the InChIKey of 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is YDHHQDSXFVCFLL-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-10-12(9-14(20)21)24-16(15(10)17(22)23)18-13(19)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b8-7+.
What are the key properties of 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 6447862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).