2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine

C33H26N4O2S3 — CID 141162022

IUPAC2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine
SMILESC1=COC(C2N(c3ccco3)N(c3cccs3)C(c3ccc[nH]3)(c3cccs3)C2(c2ccccn2)c2cccs2)C=C1
InChIInChI=1S/C33H26N4O2S3/c1-3-17-34-25(11-1)32(27-13-7-21-40-27)31(24-10-2-4-19-38-24)36(29-15-6-20-39-29)37(30-16-9-23-42-30)33(32,26-12-5-18-35-26)28-14-8-22-41-28/h1-24,31,35H
InChIKeyOSHYOMDGUVWTSG-UHFFFAOYSA-N
MW606.80 g/mol
LogP8.20
Rot. Bonds7

About 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine

2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine (PubChem CID 141162022) has the molecular formula C33H26N4O2S3 and a molecular weight of 606.80 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine
PubChem CID141162022
Molecular FormulaC33H26N4O2S3
Molecular Weight606.80 g/mol
Exact Mass606.12
IUPAC Name2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine
SMILESC1=COC(C2N(c3ccco3)N(c3cccs3)C(c3ccc[nH]3)(c3cccs3)C2(c2ccccn2)c2cccs2)C=C1
InChIInChI=1S/C33H26N4O2S3/c1-3-17-34-25(11-1)32(27-13-7-21-40-27)31(24-10-2-4-19-38-24)36(29-15-6-20-39-29)37(30-16-9-23-42-30)33(32,26-12-5-18-35-26)28-14-8-22-41-28/h1-24,31,35H
InChIKeyOSHYOMDGUVWTSG-UHFFFAOYSA-N
XLogP8.20
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(furan-2-yl)-1-pyrrolidin-1-yl-2-(1H-pyrrol-2-yl)-3-thiophen-2-ylpiperidin-2-yl]pyridine
CID 140978872
2-[5-(furan-2-yl)-3-pyridin-2-yl-4-thiophen-2-yl-1H-pyrrol-2-yl]-1,3-oxazole
CID 141031455
4-[2-(1-benzofuran-2-yl)-1-(furan-2-yl)-4-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-5-yl)-5-thiophen-2-ylpyrazolidin-4-yl]thiadiazole
CID 141033464
2-[1-(furan-2-yl)-3-(2H-pyran-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-2-thiophen-2-yl-2-(2H-triazol-4-yl)-4-pyridinyl]pyrazine
CID 141196716
2-[3-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,4-dithiophen-2-ylpyrazolidin-4-yl]pyridine
CID 141336719
1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 135903972
1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 135903973
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 136152359
1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 136204169

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine?
The IUPAC name of 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine (CID 141162022) is 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine.
What is the SMILES notation for 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine?
The canonical SMILES for 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine is C1=COC(C2N(c3ccco3)N(c3cccs3)C(c3ccc[nH]3)(c3cccs3)C2(c2ccccn2)c2cccs2)C=C1.
What is the InChIKey of 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine?
The InChIKey is OSHYOMDGUVWTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2S3/c1-3-17-34-25(11-1)32(27-13-7-21-40-27)31(24-10-2-4-19-38-24)36(29-15-6-20-39-29)37(30-16-9-23-42-30)33(32,26-12-5-18-35-26)28-14-8-22-41-28/h1-24,31,35H.
What are the key properties of 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine?
2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine has a molecular weight of 606.80 g/mol, XLogP of 8.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine is sourced from PubChem (CID 141162022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).