1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone

C18H12N2OS — CID 159165959

IUPAC1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone
SMILES[C-]#[N+]c1ccc(-c2ccc(C(=O)Cc3cccnc3)s2)cc1
InChIInChI=1S/C18H12N2OS/c1-19-15-6-4-14(5-7-15)17-8-9-18(22-17)16(21)11-13-3-2-10-20-12-13/h2-10,12H,11H2
InChIKeyLPGKAAPKJZFNIG-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.79
Rot. Bonds4

About 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone

1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone (PubChem CID 159165959) has the molecular formula C18H12N2OS and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone
PubChem CID159165959
Molecular FormulaC18H12N2OS
Molecular Weight304.37 g/mol
Exact Mass304.07
IUPAC Name1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone
SMILES[C-]#[N+]c1ccc(-c2ccc(C(=O)Cc3cccnc3)s2)cc1
InChIInChI=1S/C18H12N2OS/c1-19-15-6-4-14(5-7-15)17-8-9-18(22-17)16(21)11-13-3-2-10-20-12-13/h2-10,12H,11H2
InChIKeyLPGKAAPKJZFNIG-UHFFFAOYSA-N
XLogP4.79
TPSA34.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,5-dibromothiophen-2-yl)-2-pyridin-3-ylethanone
CID 115799108
2-pyridin-3-yl-1-[5-(2-pyridin-3-ylethynyl)thiophen-2-yl]ethanone
CID 141207398
5-(4-fluorophenyl)-N-(2-pyridin-3-ylethyl)thiophene-2-carboxamide
CID 24661243
1-(5-pyridin-4-ylthiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 162208800
2-(3-fluorophenyl)-1-[5-(4-hydroxyphenyl)thiophen-2-yl]ethanone
CID 160514462
5-pyridin-3-ylthiophene-2-carboxamide
CID 142116945
1-(2-fluoro-4-methylphenyl)-2-pyridin-3-ylethanone
CID 115799155
1-[5-(3-aminophenyl)thiophen-2-yl]-2-phenylethanone
CID 159241460
2-pyridin-3-yl-1-pyrimidin-5-ylethanone
CID 62553059
1-(2-methylthiophen-3-yl)-2-pyridin-3-ylethanone
CID 102830690
1-(2-propoxyphenyl)-2-pyridin-3-ylethanone
CID 113438197
2-pyridin-3-ylacetyl chloride
CID 14697475

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone (CID 159165959) is 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone is [C-]#[N+]c1ccc(-c2ccc(C(=O)Cc3cccnc3)s2)cc1.
What is the InChIKey of 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone?
The InChIKey is LPGKAAPKJZFNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2OS/c1-19-15-6-4-14(5-7-15)17-8-9-18(22-17)16(21)11-13-3-2-10-20-12-13/h2-10,12H,11H2.
What are the key properties of 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone?
1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone has a molecular weight of 304.37 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-isocyanophenyl)thiophen-2-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 159165959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).