5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

C17H17NO4S — CID 776614

IUPAC5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(OC)cc2)s1
InChIInChI=1S/C17H17NO4S/c1-3-13-10-14(17(20)21)16(23-13)18-15(19)9-6-11-4-7-12(22-2)8-5-11/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)/b9-6+
InChIKeyOURUQWHDCYXNFZ-RMKNXTFCSA-N
MW331.39 g/mol
LogP3.67
Rot. Bonds6

About 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 776614) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID776614
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(OC)cc2)s1
InChIInChI=1S/C17H17NO4S/c1-3-13-10-14(17(20)21)16(23-13)18-15(19)9-6-11-4-7-12(22-2)8-5-11/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)/b9-6+
InChIKeyOURUQWHDCYXNFZ-RMKNXTFCSA-N
XLogP3.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
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-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 776614) is 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(OC)cc2)s1.
What is the InChIKey of 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is OURUQWHDCYXNFZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-13-10-14(17(20)21)16(23-13)18-15(19)9-6-11-4-7-12(22-2)8-5-11/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)/b9-6+.
What are the key properties of 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 776614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).