ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride

C21H23ClN4O3S — CID 66772483

IUPACethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4ccccc4s3)cn2)C1.Cl
InChIInChI=1S/C21H22N4O3S.ClH/c1-2-28-21(27)25-10-9-16(13-25)23-19-8-7-15(12-22-19)24-20(26)18-11-14-5-3-4-6-17(14)29-18;/h3-8,11-12,16H,2,9-10,13H2,1H3,(H,22,23)(H,24,26);1H
InChIKeyDUUSUYCQTXKIMQ-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.61
Rot. Bonds5

About ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride

ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 66772483) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
PubChem CID66772483
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Nameethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4ccccc4s3)cn2)C1.Cl
InChIInChI=1S/C21H22N4O3S.ClH/c1-2-28-21(27)25-10-9-16(13-25)23-19-8-7-15(12-22-19)24-20(26)18-11-14-5-3-4-6-17(14)29-18;/h3-8,11-12,16H,2,9-10,13H2,1H3,(H,22,23)(H,24,26);1H
InChIKeyDUUSUYCQTXKIMQ-UHFFFAOYSA-N
XLogP4.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66772484
ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
CID 66771999
ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
CID 66772076
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014181
ethyl 4-[[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014186
ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 59365176
N-(6-amino-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 62900750
ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 70878509
ethyl 4-[[6-[(2-phenoxyacetyl)amino]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 113029257
ethyl 4-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014202
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
N-(3,4-diethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 42091036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride (CID 66772483) is ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride is CCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4ccccc4s3)cn2)C1.Cl.
What is the InChIKey of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is DUUSUYCQTXKIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S.ClH/c1-2-28-21(27)25-10-9-16(13-25)23-19-8-7-15(12-22-19)24-20(26)18-11-14-5-3-4-6-17(14)29-18;/h3-8,11-12,16H,2,9-10,13H2,1H3,(H,22,23)(H,24,26);1H.
What are the key properties of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 446.96 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 66772483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).