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

C21H22N4O3S — CID 66772484

IUPACethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4ccccc4s3)cn2)C1
InChIInChI=1S/C21H22N4O3S/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)
InChIKeyGEKUFBSDGJCOAR-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.19
Rot. Bonds5

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

ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66772484) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID66772484
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nameethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4ccccc4s3)cn2)C1
InChIInChI=1S/C21H22N4O3S/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)
InChIKeyGEKUFBSDGJCOAR-UHFFFAOYSA-N
XLogP4.19
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 66772484) is ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4ccccc4s3)cn2)C1.
What is the InChIKey of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is GEKUFBSDGJCOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/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).
What are the key properties of ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.19, 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 is sourced from PubChem (CID 66772484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).