methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate

C19H19ClN2O4S — CID 78844646

IUPACmethyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C19H19ClN2O4S/c1-26-19(25)12-7-8-13(20)14(11-12)21-17(23)15-5-2-3-9-22(15)18(24)16-6-4-10-27-16/h4,6-8,10-11,15H,2-3,5,9H2,1H3,(H,21,23)
InChIKeyUZDZBOLJKAOPAL-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.82
Rot. Bonds4

About methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate

methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate (PubChem CID 78844646) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate
PubChem CID78844646
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Namemethyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C19H19ClN2O4S/c1-26-19(25)12-7-8-13(20)14(11-12)21-17(23)15-5-2-3-9-22(15)18(24)16-6-4-10-27-16/h4,6-8,10-11,15H,2-3,5,9H2,1H3,(H,21,23)
InChIKeyUZDZBOLJKAOPAL-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 9323125
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2559010
N-(4-fluoro-2-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86927366
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
N-[4-(methylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86922399
methyl 1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55941427
(2S)-N-(5-cyano-2-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49182753
N-[5-[2-(aminomethyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 119468501
N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 95275132

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate (CID 78844646) is methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2CCCCN2C(=O)c2cccs2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate?
The InChIKey is UZDZBOLJKAOPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-26-19(25)12-7-8-13(20)14(11-12)21-17(23)15-5-2-3-9-22(15)18(24)16-6-4-10-27-16/h4,6-8,10-11,15H,2-3,5,9H2,1H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate has a molecular weight of 406.89 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 78844646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).