5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole

C22H19N5S2 — CID 141292300

IUPAC5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESc1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc(C5CCCN5)[nH]4)cc2S3)[nH]1
InChIInChI=1S/C22H19N5S2/c1-2-15(24-7-1)22-25-11-17(27-22)14-4-6-19-21(9-14)29-18-5-3-13(8-20(18)28-19)16-10-23-12-26-16/h3-6,8-12,15,24H,1-2,7H2,(H,23,26)(H,25,27)
InChIKeyLBBAJOGYEDPANG-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.51
Rot. Bonds3

About 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole

5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole (PubChem CID 141292300) has the molecular formula C22H19N5S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole
PubChem CID141292300
Molecular FormulaC22H19N5S2
Molecular Weight417.56 g/mol
Exact Mass417.11
IUPAC Name5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESc1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc(C5CCCN5)[nH]4)cc2S3)[nH]1
InChIInChI=1S/C22H19N5S2/c1-2-15(24-7-1)22-25-11-17(27-22)14-4-6-19-21(9-14)29-18-5-3-13(8-20(18)28-19)16-10-23-12-26-16/h3-6,8-12,15,24H,1-2,7H2,(H,23,26)(H,25,27)
InChIKeyLBBAJOGYEDPANG-UHFFFAOYSA-N
XLogP5.51
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The IUPAC name of 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole (CID 141292300) is 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole.
What is the SMILES notation for 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The canonical SMILES for 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole is c1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc(C5CCCN5)[nH]4)cc2S3)[nH]1.
What is the InChIKey of 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The InChIKey is LBBAJOGYEDPANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5S2/c1-2-15(24-7-1)22-25-11-17(27-22)14-4-6-19-21(9-14)29-18-5-3-13(8-20(18)28-19)16-10-23-12-26-16/h3-6,8-12,15,24H,1-2,7H2,(H,23,26)(H,25,27).
What are the key properties of 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole?
5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole has a molecular weight of 417.56 g/mol, XLogP of 5.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1H-imidazol-5-yl)thianthren-2-yl]-2-pyrrolidin-2-yl-1H-imidazole is sourced from PubChem (CID 141292300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).