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

C24H21ClN2O3S — CID 162672277

IUPACN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIInChI=1S/C24H21ClN2O3S/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/h1,4-12,15-16,23H,13-14H2,2H3,(H,26,29)
InChIKeyQPLSTCRVOIXXRB-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.48
Rot. Bonds8

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

N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide (PubChem CID 162672277) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
PubChem CID162672277
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIInChI=1S/C24H21ClN2O3S/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/h1,4-12,15-16,23H,13-14H2,2H3,(H,26,29)
InChIKeyQPLSTCRVOIXXRB-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ML162
CID 3689413
N-(3-chloro-4-methoxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965468
Flaviviruses-IN-2
CID 3378615
2-[(chloroacetyl)(4-methoxyphenyl)amino]-N-(2-phenylethyl)-2-thien-2-ylacetamide
CID 3689416
2-[2-Chloro-N-(3-chloro-4-methoxyphenyl)acetamido]-N-cyclohexyl-2-(thiophen-2-YL)acetamide
CID 5062094
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-ylacetamide
CID 49766532
N-benzyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 49766544
N-(4-methoxyphenyl)-2-(4-methylphenyl)-2-[(thiophen-2-ylacetyl)amino]acetamide
CID 4272876
N-{2-[(4-methoxyphenyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N-methyl-2-(thiophen-2-yl)acetamide
CID 4661529
N-{1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)amino]-2-oxoethyl}-N-methyl-2-(thiophen-2-yl)acetamide
CID 4989880
N-(3-chloro-4-methoxyphenyl)-2-{2,4'-dioxo-3'-phenyl-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidin]-1-yl}acetamide
CID 16023232
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549208

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-ynamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide (CID 162672277) is N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide 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-ynamide?
The InChIKey is QPLSTCRVOIXXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/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/h1,4-12,15-16,23H,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-ynamide?
N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide has a molecular weight of 452.96 g/mol, XLogP of 4.48, 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]prop-2-ynamide is sourced from PubChem (CID 162672277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).