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

C37H28N4O2S3 — CID 141336719

IUPAC2-[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
SMILESC1=COC(C2N(c3ccco3)N(c3cccs3)C(c3ccc[nH]3)(c3cc4ccccc4s3)C2(c2ccccn2)c2cccs2)C=C1
InChIInChI=1S/C37H28N4O2S3/c1-2-13-28-26(11-1)25-32(46-28)37(30-15-7-20-39-30)36(31-16-9-23-44-31,29-14-3-5-19-38-29)35(27-12-4-6-21-42-27)40(33-17-8-22-43-33)41(37)34-18-10-24-45-34/h1-25,27,35,39H
InChIKeyOGYXRBFVZOPJKL-UHFFFAOYSA-N
MW656.86 g/mol
LogP9.35
Rot. Bonds7

About 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

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 (PubChem CID 141336719) has the molecular formula C37H28N4O2S3 and a molecular weight of 656.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141336719
Molecular FormulaC37H28N4O2S3
Molecular Weight656.86 g/mol
Exact Mass656.14
IUPAC Name2-[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
SMILESC1=COC(C2N(c3ccco3)N(c3cccs3)C(c3ccc[nH]3)(c3cc4ccccc4s3)C2(c2ccccn2)c2cccs2)C=C1
InChIInChI=1S/C37H28N4O2S3/c1-2-13-28-26(11-1)25-32(46-28)37(30-15-7-20-39-30)36(31-16-9-23-44-31,29-14-3-5-19-38-29)35(27-12-4-6-21-42-27)40(33-17-8-22-43-33)41(37)34-18-10-24-45-34/h1-25,27,35,39H
InChIKeyOGYXRBFVZOPJKL-UHFFFAOYSA-N
XLogP9.35
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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)-5-(2H-pyran-2-yl)-3-(1H-pyrrol-2-yl)-2,3,4-trithiophen-2-ylpyrazolidin-4-yl]pyridine
CID 141162022
2-[1-(furan-2-yl)-2-pyrazin-2-yl-3-pyridin-2-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-yl-3H-pyrrol-5-yl]-1H-indole
CID 141378584
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=COC(C2N(c3ccco3)N(c3cccs3)C(c3ccc[nH]3)(c3cc4ccccc4s3)C2(c2ccccn2)c2cccs2)C=C1.
What is the InChIKey of 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?
The InChIKey is OGYXRBFVZOPJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O2S3/c1-2-13-28-26(11-1)25-32(46-28)37(30-15-7-20-39-30)36(31-16-9-23-44-31,29-14-3-5-19-38-29)35(27-12-4-6-21-42-27)40(33-17-8-22-43-33)41(37)34-18-10-24-45-34/h1-25,27,35,39H.
What are the key properties of 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?
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 has a molecular weight of 656.86 g/mol, XLogP of 9.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141336719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).