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

C26H22N4O2S — CID 44525423

IUPAC1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)cc2)cc1
InChIInChI=1S/C26H22N4O2S/c1-16-4-3-5-21-24(16)30-25(29-21)23-15-14-22(33-23)17-6-8-18(9-7-17)27-26(31)28-19-10-12-20(32-2)13-11-19/h3-15H,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyJMTQJXPGMPWYEY-UHFFFAOYSA-N
MW454.56 g/mol
LogP6.92
Rot. Bonds5

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

1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea (PubChem CID 44525423) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
PubChem CID44525423
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)cc2)cc1
InChIInChI=1S/C26H22N4O2S/c1-16-4-3-5-21-24(16)30-25(29-21)23-15-14-22(33-23)17-6-8-18(9-7-17)27-26(31)28-19-10-12-20(32-2)13-11-19/h3-15H,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyJMTQJXPGMPWYEY-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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Related Compounds

[5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)-1,6-dihydro-3-pyridazinyl](2-thienyl)methanone
CID 1214685
1,3-dimethyl-5-[2-(thiophen-2-yl)-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581402
2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazole
CID 17325420
2-[2-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]anilino]-2-oxoethoxy]benzamide
CID 44523578
N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524525
1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524531
N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524541
N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 44524553
1-(2-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
CID 44525380
1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
CID 44525381
1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
CID 44525422
1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
CID 44525424

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea (CID 44525423) is 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
The InChIKey is JMTQJXPGMPWYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16-4-3-5-21-24(16)30-25(29-21)23-15-14-22(33-23)17-6-8-18(9-7-17)27-26(31)28-19-10-12-20(32-2)13-11-19/h3-15H,1-2H3,(H,29,30)(H2,27,28,31).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea?
1-(4-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-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea is sourced from PubChem (CID 44525423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).