N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide

C16H20FNO2S — CID 166390372

IUPACN-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCC(F)=C1CCSCC1
InChIInChI=1S/C16H20FNO2S/c1-11-3-4-15(20-2)13(9-11)16(19)18-10-14(17)12-5-7-21-8-6-12/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
InChIKeySILGWMBJYZLAAG-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.48
Rot. Bonds4

About N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide

N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide (PubChem CID 166390372) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide
PubChem CID166390372
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC NameN-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCC(F)=C1CCSCC1
InChIInChI=1S/C16H20FNO2S/c1-11-3-4-15(20-2)13(9-11)16(19)18-10-14(17)12-5-7-21-8-6-12/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
InChIKeySILGWMBJYZLAAG-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide?
The IUPAC name of N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide (CID 166390372) is N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide is COc1ccc(C)cc1C(=O)NCC(F)=C1CCSCC1.
What is the InChIKey of N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide?
The InChIKey is SILGWMBJYZLAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-11-3-4-15(20-2)13(9-11)16(19)18-10-14(17)12-5-7-21-8-6-12/h3-4,9H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide?
N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide has a molecular weight of 309.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-2-(thian-4-ylidene)ethyl]-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 166390372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).