(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C28H27N5O3S — CID 24981883

IUPAC(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C28H27N5O3S/c1-3-32(19-26(35)30-23-14-12-22(13-15-23)29-20(2)34)27(36)16-11-21-18-33(24-8-5-4-6-9-24)31-28(21)25-10-7-17-37-25/h4-18H,3,19H2,1-2H3,(H,29,34)(H,30,35)/b16-11+
InChIKeyYBGZGYCVSXOQES-LFIBNONCSA-N
MW513.62 g/mol
LogP5.06
Rot. Bonds9

About (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 24981883) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID24981883
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C28H27N5O3S/c1-3-32(19-26(35)30-23-14-12-22(13-15-23)29-20(2)34)27(36)16-11-21-18-33(24-8-5-4-6-9-24)31-28(21)25-10-7-17-37-25/h4-18H,3,19H2,1-2H3,(H,29,34)(H,30,35)/b16-11+
InChIKeyYBGZGYCVSXOQES-LFIBNONCSA-N
XLogP5.06
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 24981883) is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is YBGZGYCVSXOQES-LFIBNONCSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-3-32(19-26(35)30-23-14-12-22(13-15-23)29-20(2)34)27(36)16-11-21-18-33(24-8-5-4-6-9-24)31-28(21)25-10-7-17-37-25/h4-18H,3,19H2,1-2H3,(H,29,34)(H,30,35)/b16-11+.
What are the key properties of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 513.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 24981883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).