N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide

C16H13F2NOS — CID 71908608

IUPACN-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide
SMILESC#Cc1cc(F)c(NC(=O)CCCc2cccs2)c(F)c1
InChIInChI=1S/C16H13F2NOS/c1-2-11-9-13(17)16(14(18)10-11)19-15(20)7-3-5-12-6-4-8-21-12/h1,4,6,8-10H,3,5,7H2,(H,19,20)
InChIKeyIGJPQARXLLNRGZ-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.97
Rot. Bonds5

About N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide

N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide (PubChem CID 71908608) has the molecular formula C16H13F2NOS and a molecular weight of 305.35 g/mol. Its IUPAC name is N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide
PubChem CID71908608
Molecular FormulaC16H13F2NOS
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC NameN-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide
SMILESC#Cc1cc(F)c(NC(=O)CCCc2cccs2)c(F)c1
InChIInChI=1S/C16H13F2NOS/c1-2-11-9-13(17)16(14(18)10-11)19-15(20)7-3-5-12-6-4-8-21-12/h1,4,6,8-10H,3,5,7H2,(H,19,20)
InChIKeyIGJPQARXLLNRGZ-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide 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

4-thiophen-2-yl-N-(2,3,4-trifluorophenyl)butanamide
CID 78781844
N-(2-bromo-5-fluorophenyl)-4-thiophen-2-ylbutanamide
CID 103753352
N-(3-fluoro-4-methoxyphenyl)-4-thiophen-2-ylbutanamide
CID 47044022
N-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-thiophen-2-ylbutanamide
CID 124607454
N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-4-thiophen-2-ylbutanamide
CID 124607455
N-pent-4-ynyl-4-thiophen-2-ylbutanamide
CID 103708912
N-(3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 4820268
N-(3-iodophenyl)-4-thiophen-2-ylbutanamide
CID 7688853
N-(2-iodophenyl)-4-thiophen-2-ylbutanamide
CID 26087634
4-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 30866887
N-pent-1-yn-3-yl-4-thiophen-2-ylbutanamide
CID 103579001
4-thiophen-2-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 43051639

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide (CID 71908608) is N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide is C#Cc1cc(F)c(NC(=O)CCCc2cccs2)c(F)c1.
What is the InChIKey of N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide?
The InChIKey is IGJPQARXLLNRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NOS/c1-2-11-9-13(17)16(14(18)10-11)19-15(20)7-3-5-12-6-4-8-21-12/h1,4,6,8-10H,3,5,7H2,(H,19,20).
What are the key properties of N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide?
N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide has a molecular weight of 305.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethynyl-2,6-difluorophenyl)-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 71908608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).