1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea

C26H22N4O2S — CID 44525381

IUPAC1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)cc1
InChIInChI=1S/C26H22N4O2S/c1-16-6-5-8-20-24(16)30-25(28-20)23-15-14-22(33-23)17-10-12-18(13-11-17)27-26(31)29-19-7-3-4-9-21(19)32-2/h3-15H,1-2H3,(H,28,30)(H2,27,29,31)
InChIKeySXIPVBSXWPIKPO-UHFFFAOYSA-N
MW454.56 g/mol
LogP6.92
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea

1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea (PubChem CID 44525381) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
PubChem CID44525381
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)cc1
InChIInChI=1S/C26H22N4O2S/c1-16-6-5-8-20-24(16)30-25(28-20)23-15-14-22(33-23)17-10-12-18(13-11-17)27-26(31)29-19-7-3-4-9-21(19)32-2/h3-15H,1-2H3,(H,28,30)(H2,27,29,31)
InChIKeySXIPVBSXWPIKPO-UHFFFAOYSA-N
XLogP6.92
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea (CID 44525381) is 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea is COc1ccccc1NC(=O)Nc1ccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)cc1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The InChIKey is SXIPVBSXWPIKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16-6-5-8-20-24(16)30-25(28-20)23-15-14-22(33-23)17-10-12-18(13-11-17)27-26(31)29-19-7-3-4-9-21(19)32-2/h3-15H,1-2H3,(H,28,30)(H2,27,29,31).
What are the key properties of 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea has a molecular weight of 454.56 g/mol, XLogP of 6.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea is sourced from PubChem (CID 44525381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).