5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

C22H22Cl2N6S — CID 14952939

IUPAC5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N6S/c1-2-3-9-20-25-13-17(30(20)14-15-6-4-8-19(23)21(15)24)11-16(22-26-28-29-27-22)12-18-7-5-10-31-18/h4-8,10-11,13H,2-3,9,12,14H2,1H3,(H,26,27,28,29)/b16-11+
InChIKeySVEFJYOENDNNMQ-LFIBNONCSA-N
MW473.43 g/mol
LogP5.94
Rot. Bonds9

About 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (PubChem CID 14952939) has the molecular formula C22H22Cl2N6S and a molecular weight of 473.43 g/mol. Its IUPAC name is 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
PubChem CID14952939
Molecular FormulaC22H22Cl2N6S
Molecular Weight473.43 g/mol
Exact Mass472.10
IUPAC Name5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N6S/c1-2-3-9-20-25-13-17(30(20)14-15-6-4-8-19(23)21(15)24)11-16(22-26-28-29-27-22)12-18-7-5-10-31-18/h4-8,10-11,13H,2-3,9,12,14H2,1H3,(H,26,27,28,29)/b16-11+
InChIKeySVEFJYOENDNNMQ-LFIBNONCSA-N
XLogP5.94
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The IUPAC name of 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (CID 14952939) is 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is CCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The InChIKey is SVEFJYOENDNNMQ-LFIBNONCSA-N. The full InChI is InChI=1S/C22H22Cl2N6S/c1-2-3-9-20-25-13-17(30(20)14-15-6-4-8-19(23)21(15)24)11-16(22-26-28-29-27-22)12-18-7-5-10-31-18/h4-8,10-11,13H,2-3,9,12,14H2,1H3,(H,26,27,28,29)/b16-11+.
What are the key properties of 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole has a molecular weight of 473.43 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is sourced from PubChem (CID 14952939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).