propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate

C21H29AsN2O2S — CID 87376536

IUPACpropan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCc1ccc(C[As](C)C2CCN(c3ncccc3C(=O)OC(C)C)C2)s1
InChIInChI=1S/C21H29AsN2O2S/c1-5-17-8-9-18(27-17)13-22(4)16-10-12-24(14-16)20-19(7-6-11-23-20)21(25)26-15(2)3/h6-9,11,15-16H,5,10,12-14H2,1-4H3
InChIKeyUFMDVBWGLMZMBK-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.76
Rot. Bonds7

About propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 87376536) has the molecular formula C21H29AsN2O2S and a molecular weight of 448.46 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID87376536
Molecular FormulaC21H29AsN2O2S
Molecular Weight448.46 g/mol
Exact Mass448.12
IUPAC Namepropan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCc1ccc(C[As](C)C2CCN(c3ncccc3C(=O)OC(C)C)C2)s1
InChIInChI=1S/C21H29AsN2O2S/c1-5-17-8-9-18(27-17)13-22(4)16-10-12-24(14-16)20-19(7-6-11-23-20)21(25)26-15(2)3/h6-9,11,15-16H,5,10,12-14H2,1-4H3
InChIKeyUFMDVBWGLMZMBK-UHFFFAOYSA-N
XLogP4.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 67323448
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propan-2-yl 2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
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ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
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propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323251
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propan-2-yl 2-(2-azabicyclo[2.2.1]heptan-2-yl)pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 87376536) is propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate is CCc1ccc(C[As](C)C2CCN(c3ncccc3C(=O)OC(C)C)C2)s1.
What is the InChIKey of propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is UFMDVBWGLMZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29AsN2O2S/c1-5-17-8-9-18(27-17)13-22(4)16-10-12-24(14-16)20-19(7-6-11-23-20)21(25)26-15(2)3/h6-9,11,15-16H,5,10,12-14H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 87376536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).