N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide

C16H13NOS — CID 107019222

IUPACN-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)Cc2ccc(S)cc2)c1
InChIInChI=1S/C16H13NOS/c1-2-12-4-3-5-14(10-12)17-16(18)11-13-6-8-15(19)9-7-13/h1,3-10,19H,11H2,(H,17,18)
InChIKeyTVUCXUPBOCHHOQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.14
Rot. Bonds3

About N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide

N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide (PubChem CID 107019222) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide
PubChem CID107019222
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC NameN-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)Cc2ccc(S)cc2)c1
InChIInChI=1S/C16H13NOS/c1-2-12-4-3-5-14(10-12)17-16(18)11-13-6-8-15(19)9-7-13/h1,3-10,19H,11H2,(H,17,18)
InChIKeyTVUCXUPBOCHHOQ-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-ethynylphenyl)acetamide
CID 51337859
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-phenylacetamide
CID 60803624
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 75480302
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide (CID 107019222) is N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide is C#Cc1cccc(NC(=O)Cc2ccc(S)cc2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide?
The InChIKey is TVUCXUPBOCHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-2-12-4-3-5-14(10-12)17-16(18)11-13-6-8-15(19)9-7-13/h1,3-10,19H,11H2,(H,17,18).
What are the key properties of N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide?
N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide has a molecular weight of 267.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide is sourced from PubChem (CID 107019222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).