methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate

C18H18N2O4S — CID 9323125

IUPACmethyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C18H18N2O4S/c1-24-18(23)12-5-2-6-13(11-12)19-16(21)14-7-3-9-20(14)17(22)15-8-4-10-25-15/h2,4-6,8,10-11,14H,3,7,9H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyAPPQDNATMADTKZ-AWEZNQCLSA-N
MW358.42 g/mol
LogP2.78
Rot. Bonds4

About methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate

methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 9323125) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID9323125
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C18H18N2O4S/c1-24-18(23)12-5-2-6-13(11-12)19-16(21)14-7-3-9-20(14)17(22)15-8-4-10-25-15/h2,4-6,8,10-11,14H,3,7,9H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyAPPQDNATMADTKZ-AWEZNQCLSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
methyl 4-chloro-3-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]benzoate
CID 78844646
methyl 3-[[(2R)-1-carbamoylpiperidine-2-carbonyl]amino]benzoate
CID 95974055
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49169879
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51213620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate (CID 9323125) is methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1.
What is the InChIKey of methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is APPQDNATMADTKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-24-18(23)12-5-2-6-13(11-12)19-16(21)14-7-3-9-20(14)17(22)15-8-4-10-25-15/h2,4-6,8,10-11,14H,3,7,9H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate?
methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 358.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 9323125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).