ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate

C19H21FN2O5S2 — CID 55597699

IUPACethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1C
InChIInChI=1S/C19H21FN2O5S2/c1-3-27-19(24)17-12(2)10-16(28-17)21-18(23)13-6-7-14(20)15(11-13)29(25,26)22-8-4-5-9-22/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,21,23)
InChIKeyLOGRUWBAIUIJDV-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.41
Rot. Bonds6

About ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 55597699) has the molecular formula C19H21FN2O5S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID55597699
Molecular FormulaC19H21FN2O5S2
Molecular Weight440.52 g/mol
Exact Mass440.09
IUPAC Nameethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1C
InChIInChI=1S/C19H21FN2O5S2/c1-3-27-19(24)17-12(2)10-16(28-17)21-18(23)13-6-7-14(20)15(11-13)29(25,26)22-8-4-5-9-22/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,21,23)
InChIKeyLOGRUWBAIUIJDV-UHFFFAOYSA-N
XLogP3.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
CID 55671146
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 3-methyl-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 51146237
ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 42905569
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43037181
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46450377
N-(2,5-diethoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665163
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 55597699) is ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1C.
What is the InChIKey of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is LOGRUWBAIUIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S2/c1-3-27-19(24)17-12(2)10-16(28-17)21-18(23)13-6-7-14(20)15(11-13)29(25,26)22-8-4-5-9-22/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,21,23).
What are the key properties of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55597699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).