2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide

C25H17Cl2N3O2S — CID 25192355

IUPAC2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(Oc4ccccc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C25H17Cl2N3O2S/c26-19-3-1-2-4-22(19)32-17-8-5-15(6-9-17)24-29-20-11-7-16(13-21(20)30-24)25(31)28-14-18-10-12-23(27)33-18/h1-13H,14H2,(H,28,31)(H,29,30)
InChIKeyRWXHNRBFFHRSLQ-UHFFFAOYSA-N
MW494.40 g/mol
LogP7.32
Rot. Bonds6

About 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide

2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 25192355) has the molecular formula C25H17Cl2N3O2S and a molecular weight of 494.40 g/mol. Its IUPAC name is 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
PubChem CID25192355
Molecular FormulaC25H17Cl2N3O2S
Molecular Weight494.40 g/mol
Exact Mass493.04
IUPAC Name2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(Oc4ccccc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C25H17Cl2N3O2S/c26-19-3-1-2-4-22(19)32-17-8-5-15(6-9-17)24-29-20-11-7-16(13-21(20)30-24)25(31)28-14-18-10-12-23(27)33-18/h1-13H,14H2,(H,28,31)(H,29,30)
InChIKeyRWXHNRBFFHRSLQ-UHFFFAOYSA-N
XLogP7.32
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide (CID 25192355) is 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide is O=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(Oc4ccccc4Cl)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RWXHNRBFFHRSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O2S/c26-19-3-1-2-4-22(19)32-17-8-5-15(6-9-17)24-29-20-11-7-16(13-21(20)30-24)25(31)28-14-18-10-12-23(27)33-18/h1-13H,14H2,(H,28,31)(H,29,30).
What are the key properties of 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide?
2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 494.40 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenoxy)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25192355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).