N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide

C24H23ClN2O3S — CID 162661978

IUPACN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIInChI=1S/C24H23ClN2O3S/c1-3-22(28)27(18-11-12-20(30-2)19(25)16-18)23(21-10-7-15-31-21)24(29)26-14-13-17-8-5-4-6-9-17/h3-12,15-16,23H,1,13-14H2,2H3,(H,26,29)
InChIKeyKWVANYXNEBSXDF-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.03
Rot. Bonds9

About N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide

N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide (PubChem CID 162661978) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide
PubChem CID162661978
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIInChI=1S/C24H23ClN2O3S/c1-3-22(28)27(18-11-12-20(30-2)19(25)16-18)23(21-10-7-15-31-21)24(29)26-14-13-17-8-5-4-6-9-17/h3-12,15-16,23H,1,13-14H2,2H3,(H,26,29)
InChIKeyKWVANYXNEBSXDF-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.03
H-Bond Donors ≤ 51
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 N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide (CID 162661978) is N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide is C=CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide?
The InChIKey is KWVANYXNEBSXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-3-22(28)27(18-11-12-20(30-2)19(25)16-18)23(21-10-7-15-31-21)24(29)26-14-13-17-8-5-4-6-9-17/h3-12,15-16,23H,1,13-14H2,2H3,(H,26,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide?
N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide has a molecular weight of 454.98 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-enamide is sourced from PubChem (CID 162661978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).