ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate

C21H21N3O3S — CID 47040792

IUPACethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCCC3c3ccncc3)ccc2s1
InChIInChI=1S/C21H21N3O3S/c1-2-27-20(25)19-13-15-12-16(5-6-18(15)28-19)23-21(26)24-11-3-4-17(24)14-7-9-22-10-8-14/h5-10,12-13,17H,2-4,11H2,1H3,(H,23,26)
InChIKeyMNCDKPVGLPTFNZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.84
Rot. Bonds4

About ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate

ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 47040792) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID47040792
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCCC3c3ccncc3)ccc2s1
InChIInChI=1S/C21H21N3O3S/c1-2-27-20(25)19-13-15-12-16(5-6-18(15)28-19)23-21(26)24-11-3-4-17(24)14-7-9-22-10-8-14/h5-10,12-13,17H,2-4,11H2,1H3,(H,23,26)
InChIKeyMNCDKPVGLPTFNZ-UHFFFAOYSA-N
XLogP4.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 95302377
2-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993640
ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 55740991
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 136576931
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
(2R)-N-(2,5-diethylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 124731980
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 2-[[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43060089
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
(2R)-N-(2-ethoxy-3-pyridinyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94170252
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 47040792) is ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N3CCCC3c3ccncc3)ccc2s1.
What is the InChIKey of ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is MNCDKPVGLPTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-20(25)19-13-15-12-16(5-6-18(15)28-19)23-21(26)24-11-3-4-17(24)14-7-9-22-10-8-14/h5-10,12-13,17H,2-4,11H2,1H3,(H,23,26).
What are the key properties of ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 47040792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).