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

C33H24N6O3S3 — CID 141033464

IUPAC4-[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
SMILESC1=COC(C2(c3csnn3)C(c3cccs3)N(c3ccco3)N(c3cc4ccccc4o3)C2(c2ccc[nH]2)c2cncs2)C=C1
InChIInChI=1S/C33H24N6O3S3/c1-2-9-23-22(8-1)18-30(42-23)39-33(25-11-5-14-35-25,28-19-34-21-44-28)32(26-20-45-37-36-26,27-12-3-4-15-40-27)31(24-10-7-17-43-24)38(39)29-13-6-16-41-29/h1-21,27,31,35H
InChIKeyVATRABGAHYBNQX-UHFFFAOYSA-N
MW648.80 g/mol
LogP8.06
Rot. Bonds7

About 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

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 (PubChem CID 141033464) has the molecular formula C33H24N6O3S3 and a molecular weight of 648.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID141033464
Molecular FormulaC33H24N6O3S3
Molecular Weight648.80 g/mol
Exact Mass648.11
IUPAC Name4-[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
SMILESC1=COC(C2(c3csnn3)C(c3cccs3)N(c3ccco3)N(c3cc4ccccc4o3)C2(c2ccc[nH]2)c2cncs2)C=C1
InChIInChI=1S/C33H24N6O3S3/c1-2-9-23-22(8-1)18-30(42-23)39-33(25-11-5-14-35-25,28-19-34-21-44-28)32(26-20-45-37-36-26,27-12-3-4-15-40-27)31(24-10-7-17-43-24)38(39)29-13-6-16-41-29/h1-21,27,31,35H
InChIKeyVATRABGAHYBNQX-UHFFFAOYSA-N
XLogP8.06
TPSA96.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-[1-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-4-(1H-indol-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]-1,3-thiazole
CID 141121032
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-[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
bis(2,4-bis(2,2-dimethylpropyl)furan);2,5-bis(2,2-dimethylpropyl)furan;2,5-bis(2,2-dimethylpropyl)-1-methylpyrrole;2,5-bis(2,2-dimethylpropyl)-1,3,4-oxadiazole;bis(2,4-bis(2,2-dimethylpropyl)-1H-pyrrole);bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);bis(2,5-bis(2,2-dimethylpropyl)-1,3-thiazole)
CID 160297338
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=COC(C2(c3csnn3)C(c3cccs3)N(c3ccco3)N(c3cc4ccccc4o3)C2(c2ccc[nH]2)c2cncs2)C=C1.
What is the InChIKey of 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?
The InChIKey is VATRABGAHYBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O3S3/c1-2-9-23-22(8-1)18-30(42-23)39-33(25-11-5-14-35-25,28-19-34-21-44-28)32(26-20-45-37-36-26,27-12-3-4-15-40-27)31(24-10-7-17-43-24)38(39)29-13-6-16-41-29/h1-21,27,31,35H.
What are the key properties of 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?
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 has a molecular weight of 648.80 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141033464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).