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

C26H24N4O3S — CID 25162651

IUPAC(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C26H24N4O3S/c1-29(18-24(31)27-20-8-6-11-22(16-20)33-2)25(32)14-13-19-17-30(21-9-4-3-5-10-21)28-26(19)23-12-7-15-34-23/h3-17H,18H2,1-2H3,(H,27,31)/b14-13+
InChIKeySQWMCLVJNRSGAX-BUHFOSPRSA-N
MW472.57 g/mol
LogP4.72
Rot. Bonds8

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

(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 25162651) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID25162651
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C26H24N4O3S/c1-29(18-24(31)27-20-8-6-11-22(16-20)33-2)25(32)14-13-19-17-30(21-9-4-3-5-10-21)28-26(19)23-12-7-15-34-23/h3-17H,18H2,1-2H3,(H,27,31)/b14-13+
InChIKeySQWMCLVJNRSGAX-BUHFOSPRSA-N
XLogP4.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
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-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 25162651) is (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1.
What is the InChIKey of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is SQWMCLVJNRSGAX-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-29(18-24(31)27-20-8-6-11-22(16-20)33-2)25(32)14-13-19-17-30(21-9-4-3-5-10-21)28-26(19)23-12-7-15-34-23/h3-17H,18H2,1-2H3,(H,27,31)/b14-13+.
What are the key properties of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 472.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 25162651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).