1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole

C21H22Cl2N3O3S2- — CID 174435702

IUPAC1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole
SMILESCCCCCN(C(=O)c1cn(Cc2ccc(-c3ccc(Cl)s3)cc2Cl)c(C)n1)S(=O)[O-]
InChIInChI=1S/C21H23Cl2N3O3S2/c1-3-4-5-10-26(31(28)29)21(27)18-13-25(14(2)24-18)12-16-7-6-15(11-17(16)22)19-8-9-20(23)30-19/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,28,29)/p-1
InChIKeyNNLLUOKGUMWFQL-UHFFFAOYSA-M
MW499.47 g/mol
LogP5.70
Rot. Bonds9

About 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole

1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole (PubChem CID 174435702) has the molecular formula C21H22Cl2N3O3S2- and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole.

Molecular Properties

Compound Name1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole
PubChem CID174435702
Molecular FormulaC21H22Cl2N3O3S2-
Molecular Weight499.47 g/mol
Exact Mass498.05
IUPAC Name1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole
SMILESCCCCCN(C(=O)c1cn(Cc2ccc(-c3ccc(Cl)s3)cc2Cl)c(C)n1)S(=O)[O-]
InChIInChI=1S/C21H23Cl2N3O3S2/c1-3-4-5-10-26(31(28)29)21(27)18-13-25(14(2)24-18)12-16-7-6-15(11-17(16)22)19-8-9-20(23)30-19/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,28,29)/p-1
InChIKeyNNLLUOKGUMWFQL-UHFFFAOYSA-M
XLogP5.70
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole?
The IUPAC name of 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole (CID 174435702) is 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole.
What is the SMILES notation for 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole?
The canonical SMILES for 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole is CCCCCN(C(=O)c1cn(Cc2ccc(-c3ccc(Cl)s3)cc2Cl)c(C)n1)S(=O)[O-].
What is the InChIKey of 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole?
The InChIKey is NNLLUOKGUMWFQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23Cl2N3O3S2/c1-3-4-5-10-26(31(28)29)21(27)18-13-25(14(2)24-18)12-16-7-6-15(11-17(16)22)19-8-9-20(23)30-19/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,28,29)/p-1.
What are the key properties of 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole?
1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole has a molecular weight of 499.47 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-2-methyl-4-[pentyl(sulfinato)carbamoyl]imidazole is sourced from PubChem (CID 174435702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).