N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide

C17H16N2O3S — CID 111444414

IUPACN'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)NCC(C)(O)c2cccs2)c1
InChIInChI=1S/C17H16N2O3S/c1-3-12-6-4-7-13(10-12)19-16(21)15(20)18-11-17(2,22)14-8-5-9-23-14/h1,4-10,22H,11H2,2H3,(H,18,20)(H,19,21)
InChIKeyYYUQYMQOXFKICO-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.69
Rot. Bonds4

About N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide

N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide (PubChem CID 111444414) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
PubChem CID111444414
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)NCC(C)(O)c2cccs2)c1
InChIInChI=1S/C17H16N2O3S/c1-3-12-6-4-7-13(10-12)19-16(21)15(20)18-11-17(2,22)14-8-5-9-23-14/h1,4-10,22H,11H2,2H3,(H,18,20)(H,19,21)
InChIKeyYYUQYMQOXFKICO-UHFFFAOYSA-N
XLogP1.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dimethylphenyl)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]oxamide
CID 95983351
N'-(4-acetamidophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
CID 90499924
N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
CID 90499889
N'-(2,5-difluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
CID 71782404
3-cyano-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]benzamide
CID 95983254
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-naphthalen-2-ylurea
CID 111442867
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 51337792

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide?
The IUPAC name of N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide (CID 111444414) is N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide.
What is the SMILES notation for N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide?
The canonical SMILES for N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide is C#Cc1cccc(NC(=O)C(=O)NCC(C)(O)c2cccs2)c1.
What is the InChIKey of N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide?
The InChIKey is YYUQYMQOXFKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-12-6-4-7-13(10-12)19-16(21)15(20)18-11-17(2,22)14-8-5-9-23-14/h1,4-10,22H,11H2,2H3,(H,18,20)(H,19,21).
What are the key properties of N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide?
N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide has a molecular weight of 328.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide is sourced from PubChem (CID 111444414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).