1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea

C26H25ClN2OS — CID 18688881

IUPAC1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)Nc1sc2ccc(C)cc2c1-c1ccccc1Cl
InChIInChI=1S/C26H25ClN2OS/c1-4-17-9-8-10-18(5-2)24(17)28-26(30)29-25-23(19-11-6-7-12-21(19)27)20-15-16(3)13-14-22(20)31-25/h6-15H,4-5H2,1-3H3,(H2,28,29,30)
InChIKeyZVRHRDRDWVFOFR-UHFFFAOYSA-N
MW449.02 g/mol
LogP8.30
Rot. Bonds5

About 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea

1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea (PubChem CID 18688881) has the molecular formula C26H25ClN2OS and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea
PubChem CID18688881
Molecular FormulaC26H25ClN2OS
Molecular Weight449.02 g/mol
Exact Mass448.14
IUPAC Name1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)Nc1sc2ccc(C)cc2c1-c1ccccc1Cl
InChIInChI=1S/C26H25ClN2OS/c1-4-17-9-8-10-18(5-2)24(17)28-26(30)29-25-23(19-11-6-7-12-21(19)27)20-15-16(3)13-14-22(20)31-25/h6-15H,4-5H2,1-3H3,(H2,28,29,30)
InChIKeyZVRHRDRDWVFOFR-UHFFFAOYSA-N
XLogP8.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea
CID 15285317
1-(2-chlorophenyl)-3-(2,6-diethylphenyl)urea
CID 4994979
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
1-(2-chlorophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 3704943
1-[5-chloro-3-(2-methylsulfanylphenyl)-1-benzofuran-2-yl]-3-(2,6-diethylphenyl)urea
CID 18688796
N-(2-chloro-6-ethylphenyl)acetamide
CID 130011952
3-(2-chlorophenyl)-N-(2-ethyl-6-methylphenyl)-1H-pyrazole-5-carboxamide
CID 112770772
1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 18688785
1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea
CID 15285324
2-(2,6-dichlorophenyl)-N-(2,6-diethylphenyl)acetamide
CID 7700454
1-(2,3-dichlorophenyl)-3-(2-ethylphenyl)urea
CID 108991483
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7668024

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea (CID 18688881) is 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea is CCc1cccc(CC)c1NC(=O)Nc1sc2ccc(C)cc2c1-c1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea?
The InChIKey is ZVRHRDRDWVFOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2OS/c1-4-17-9-8-10-18(5-2)24(17)28-26(30)29-25-23(19-11-6-7-12-21(19)27)20-15-16(3)13-14-22(20)31-25/h6-15H,4-5H2,1-3H3,(H2,28,29,30).
What are the key properties of 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea?
1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea has a molecular weight of 449.02 g/mol, XLogP of 8.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea is sourced from PubChem (CID 18688881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).