N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide

C16H16FNO2S — CID 34314674

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1ccc(CNC(=O)CCC(=O)c2cccs2)cc1F
InChIInChI=1S/C16H16FNO2S/c1-11-4-5-12(9-13(11)17)10-18-16(20)7-6-14(19)15-3-2-8-21-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,20)
InChIKeyQXMGKXOCTCACGD-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.47
Rot. Bonds6

About N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide

N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 34314674) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID34314674
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1ccc(CNC(=O)CCC(=O)c2cccs2)cc1F
InChIInChI=1S/C16H16FNO2S/c1-11-4-5-12(9-13(11)17)10-18-16(20)7-6-14(19)15-3-2-8-21-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,20)
InChIKeyQXMGKXOCTCACGD-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 167750645
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 18168670
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
CID 108743971
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 47076234
3-(ethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 62833982
N-[3-(2-fluoro-5-methylanilino)-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9455258
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]hexanamide
CID 43471392
4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-thiophen-2-ylbutanamide
CID 27782894
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 40953123
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 30645182

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 34314674) is N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide is Cc1ccc(CNC(=O)CCC(=O)c2cccs2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is QXMGKXOCTCACGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-11-4-5-12(9-13(11)17)10-18-16(20)7-6-14(19)15-3-2-8-21-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,20).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 305.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 34314674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).