4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid

C18H17FN2O5S — CID 119239290

IUPAC4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C18H17FN2O5S/c1-10-7-14(20-16(22)11-3-2-4-12(19)8-11)27-15(10)17(23)21-5-6-26-13(9-21)18(24)25/h2-4,7-8,13H,5-6,9H2,1H3,(H,20,22)(H,24,25)
InChIKeyCTYMGIMXYPPPAV-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.37
Rot. Bonds4

About 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid

4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid (PubChem CID 119239290) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid
PubChem CID119239290
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C18H17FN2O5S/c1-10-7-14(20-16(22)11-3-2-4-12(19)8-11)27-15(10)17(23)21-5-6-26-13(9-21)18(24)25/h2-4,7-8,13H,5-6,9H2,1H3,(H,20,22)(H,24,25)
InChIKeyCTYMGIMXYPPPAV-UHFFFAOYSA-N
XLogP2.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119412139
3-fluoro-N-[4-methyl-5-(3-methylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
CID 119579397
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
CID 138994070
3-fluoro-N-[4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 55870430
3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 112834301
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
3-fluoro-N-[5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55828192
3-fluoro-N-[4-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide;hydrochloride
CID 119545620
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 120819291
3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55917926
3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55877832

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid (CID 119239290) is 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is CTYMGIMXYPPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c1-10-7-14(20-16(22)11-3-2-4-12(19)8-11)27-15(10)17(23)21-5-6-26-13(9-21)18(24)25/h2-4,7-8,13H,5-6,9H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid?
4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).