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

C25H23ClN2O3S — CID 162665286

IUPACN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
SMILESCC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIInChI=1S/C25H23ClN2O3S/c1-3-8-23(29)28(19-12-13-21(31-2)20(26)17-19)24(22-11-7-16-32-22)25(30)27-15-14-18-9-5-4-6-10-18/h4-7,9-13,16-17,24H,14-15H2,1-2H3,(H,27,30)
InChIKeyVQCHFRXQCKJGDY-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.87
Rot. Bonds8

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

N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide (PubChem CID 162665286) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
PubChem CID162665286
Molecular FormulaC25H23ClN2O3S
Molecular Weight466.99 g/mol
Exact Mass466.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
SMILESCC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIInChI=1S/C25H23ClN2O3S/c1-3-8-23(29)28(19-12-13-21(31-2)20(26)17-19)24(22-11-7-16-32-22)25(30)27-15-14-18-9-5-4-6-10-18/h4-7,9-13,16-17,24H,14-15H2,1-2H3,(H,27,30)
InChIKeyVQCHFRXQCKJGDY-UHFFFAOYSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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]but-2-ynamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide (CID 162665286) is N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide is CC#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]but-2-ynamide?
The InChIKey is VQCHFRXQCKJGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c1-3-8-23(29)28(19-12-13-21(31-2)20(26)17-19)24(22-11-7-16-32-22)25(30)27-15-14-18-9-5-4-6-10-18/h4-7,9-13,16-17,24H,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide?
N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide has a molecular weight of 466.99 g/mol, XLogP of 4.87, 8 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]but-2-ynamide is sourced from PubChem (CID 162665286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).