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

C26H22N4O2S — CID 44525422

IUPAC1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1
InChIInChI=1S/C26H22N4O2S/c1-16-5-3-8-21-24(16)30-25(29-21)23-14-13-22(33-23)17-6-4-7-19(15-17)28-26(31)27-18-9-11-20(32-2)12-10-18/h3-15H,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyNTBPHDUINFFDSH-UHFFFAOYSA-N
MW454.56 g/mol
LogP6.92
Rot. Bonds5

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

1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea (PubChem CID 44525422) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
PubChem CID44525422
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1
InChIInChI=1S/C26H22N4O2S/c1-16-5-3-8-21-24(16)30-25(29-21)23-14-13-22(33-23)17-6-4-7-19(15-17)28-26(31)27-18-9-11-20(32-2)12-10-18/h3-15H,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyNTBPHDUINFFDSH-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-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea (CID 44525422) is 1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The InChIKey is NTBPHDUINFFDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16-5-3-8-21-24(16)30-25(29-21)23-14-13-22(33-23)17-6-4-7-19(15-17)28-26(31)27-18-9-11-20(32-2)12-10-18/h3-15H,1-2H3,(H,29,30)(H2,27,28,31).
What are the key properties of 1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
1-(4-methoxyphenyl)-3-[3-[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-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea is sourced from PubChem (CID 44525422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).