2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide

C17H17FN2O3S — CID 108807071

IUPAC2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCC(=O)c2ccc(F)cc2)c(C(N)=O)c1C
InChIInChI=1S/C17H17FN2O3S/c1-9-10(2)24-17(15(9)16(19)23)20-14(22)8-7-13(21)11-3-5-12(18)6-4-11/h3-6H,7-8H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyXRYHBJSVWARWPC-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.20
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide

2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 108807071) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID108807071
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCC(=O)c2ccc(F)cc2)c(C(N)=O)c1C
InChIInChI=1S/C17H17FN2O3S/c1-9-10(2)24-17(15(9)16(19)23)20-14(22)8-7-13(21)11-3-5-12(18)6-4-11/h3-6H,7-8H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyXRYHBJSVWARWPC-UHFFFAOYSA-N
XLogP3.20
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483482
2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 681202
4,5-dimethyl-2-(propanoylamino)thiophene-3-carboxamide
CID 675872
5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoate
CID 7741576
2-[[2-(4-chlorophenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 692952
2-[3-(diethylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 18474073
4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 771120
4,5-dimethyl-2-[1-(4-methylphenyl)ethenylamino]thiophene-3-carboxamide
CID 143196350
4-(4-fluorophenyl)-N-(6-methylpyridazin-3-yl)-4-oxobutanamide
CID 125462713
N-(2-fluoro-5-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 26664203
4-(4-fluorophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 51241875
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide (CID 108807071) is 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=O)CCC(=O)c2ccc(F)cc2)c(C(N)=O)c1C.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is XRYHBJSVWARWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-9-10(2)24-17(15(9)16(19)23)20-14(22)8-7-13(21)11-3-5-12(18)6-4-11/h3-6H,7-8H2,1-2H3,(H2,19,23)(H,20,22).
What are the key properties of 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 108807071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).