N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide

C30H23F3N2O2S — CID 45107396

IUPACN-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide
SMILESO=C(NCc1ccccc1)C(c1cccs1)N(C(=O)C#Cc1ccccc1)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C30H23F3N2O2S/c31-30(32,33)20-24-13-7-14-25(19-24)35(27(36)17-16-22-9-3-1-4-10-22)28(26-15-8-18-38-26)29(37)34-21-23-11-5-2-6-12-23/h1-15,18-19,28H,20-21H2,(H,34,37)
InChIKeyJXXAZUDQISPYTL-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.30
Rot. Bonds7

About N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide

N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide (PubChem CID 45107396) has the molecular formula C30H23F3N2O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide
PubChem CID45107396
Molecular FormulaC30H23F3N2O2S
Molecular Weight532.59 g/mol
Exact Mass532.14
IUPAC NameN-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide
SMILESO=C(NCc1ccccc1)C(c1cccs1)N(C(=O)C#Cc1ccccc1)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C30H23F3N2O2S/c31-30(32,33)20-24-13-7-14-25(19-24)35(27(36)17-16-22-9-3-1-4-10-22)28(26-15-8-18-38-26)29(37)34-21-23-11-5-2-6-12-23/h1-15,18-19,28H,20-21H2,(H,34,37)
InChIKeyJXXAZUDQISPYTL-UHFFFAOYSA-N
XLogP6.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-anilino-2-oxo-1-thiophen-2-ylethyl)-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide;N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(1R)-1-phenylethyl]prop-2-ynamide;N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(1S)-1-phenylethyl]prop-2-ynamide;N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide;N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 157288085
N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylpyridine-2-carboxamide
CID 51687295
N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]-N-phenylprop-2-ynamide
CID 174251114
N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 43813426
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
CID 166629964
N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
CID 166630408
N-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-2-(N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3210889
(2S)-N-benzyl-2-phenyl-2-(N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1434572
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629519
(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 1144209
N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44547682
(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide
CID 1144204

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide (CID 45107396) is N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide is O=C(NCc1ccccc1)C(c1cccs1)N(C(=O)C#Cc1ccccc1)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide?
The InChIKey is JXXAZUDQISPYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O2S/c31-30(32,33)20-24-13-7-14-25(19-24)35(27(36)17-16-22-9-3-1-4-10-22)28(26-15-8-18-38-26)29(37)34-21-23-11-5-2-6-12-23/h1-15,18-19,28H,20-21H2,(H,34,37).
What are the key properties of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide?
N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide has a molecular weight of 532.59 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-3-phenyl-N-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 45107396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).