[5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone

C17H10ClNO2S — CID 123617705

IUPAC[5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
SMILES[C-]#[N+]Cc1cc(C(=O)c2ccco2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClNO2S/c1-19-10-12-9-15(16(20)14-3-2-8-21-14)22-17(12)11-4-6-13(18)7-5-11/h2-9H,10H2
InChIKeyHSEDUWSKAYMYOU-UHFFFAOYSA-N
MW327.79 g/mol
LogP5.31
Rot. Bonds4

About [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone

[5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone (PubChem CID 123617705) has the molecular formula C17H10ClNO2S and a molecular weight of 327.79 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
PubChem CID123617705
Molecular FormulaC17H10ClNO2S
Molecular Weight327.79 g/mol
Exact Mass327.01
IUPAC Name[5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
SMILES[C-]#[N+]Cc1cc(C(=O)c2ccco2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClNO2S/c1-19-10-12-9-15(16(20)14-3-2-8-21-14)22-17(12)11-4-6-13(18)7-5-11/h2-9H,10H2
InChIKeyHSEDUWSKAYMYOU-UHFFFAOYSA-N
XLogP5.31
TPSA34.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.79
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone 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

2-[2-(4-chlorophenyl)-5-(furan-2-carbonyl)thiophen-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 73051637
2-bromo-3-(isocyanomethyl)thiophene;[5-bromo-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone
CID 161498295
5-(4-chlorophenyl)-4-ethylthiophene-2-carboxylic acid
CID 7018688
2-[2-(4-fluoro-2-hydroxyphenyl)-5-(furan-2-carbonyl)thiophen-3-yl]acetic acid
CID 118222105
2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid
CID 118222154
2-(4-chlorophenyl)-1-(furan-2-yl)ethanone
CID 11096153
4-chloro-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]benzenesulfonamide
CID 90612294
ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
CID 73052443
[5-(2-aminoethyl)thiophen-2-yl]-(furan-2-yl)methanone;hydrobromide
CID 72716721
2-(5-chloro-2-fluorophenyl)-1-(furan-2-yl)ethanone
CID 103047974
(5-chloro-2-methylphenyl)-(furan-2-yl)methanone
CID 82883432
3-(4-chlorophenyl)-1-(furan-2-yl)propan-1-one
CID 175418899

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone (CID 123617705) is [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone is [C-]#[N+]Cc1cc(C(=O)c2ccco2)sc1-c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
The InChIKey is HSEDUWSKAYMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO2S/c1-19-10-12-9-15(16(20)14-3-2-8-21-14)22-17(12)11-4-6-13(18)7-5-11/h2-9H,10H2.
What are the key properties of [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone?
[5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone has a molecular weight of 327.79 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-4-(isocyanomethyl)thiophen-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 123617705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).