3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea

C15H16BrClN2O2S — CID 60562828

IUPAC3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
SMILESCCN(Cc1ccc(Cl)s1)C(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C15H16BrClN2O2S/c1-3-19(9-11-5-7-14(17)22-11)15(20)18-12-8-10(16)4-6-13(12)21-2/h4-8H,3,9H2,1-2H3,(H,18,20)
InChIKeyXJKUKVOWBBKLOZ-UHFFFAOYSA-N
MW403.73 g/mol
LogP5.23
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea

3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea (PubChem CID 60562828) has the molecular formula C15H16BrClN2O2S and a molecular weight of 403.73 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
PubChem CID60562828
Molecular FormulaC15H16BrClN2O2S
Molecular Weight403.73 g/mol
Exact Mass401.98
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
SMILESCCN(Cc1ccc(Cl)s1)C(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C15H16BrClN2O2S/c1-3-19(9-11-5-7-14(17)22-11)15(20)18-12-8-10(16)4-6-13(12)21-2/h4-8H,3,9H2,1-2H3,(H,18,20)
InChIKeyXJKUKVOWBBKLOZ-UHFFFAOYSA-N
XLogP5.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.73
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
CID 86862833
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 26708054
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(ethoxymethyl)phenyl]-1-ethylurea
CID 60562675
3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 110902709
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2,5-dimethoxybenzamide
CID 78788909
2-[2-[[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]amino]-5-methylphenoxy]-N,N-dimethylacetamide
CID 60577691
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N,1-diethylpyrrole-2-carboxamide
CID 60955577
1-[(5-chlorothiophen-2-yl)methyl]-3-[8-(difluoromethoxy)quinolin-5-yl]-1-ethylurea
CID 60553928
2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62639776
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(difluoromethoxy)-6-methylphenyl]-1-ethylurea
CID 56557090

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea (CID 60562828) is 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea is CCN(Cc1ccc(Cl)s1)C(=O)Nc1cc(Br)ccc1OC.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
The InChIKey is XJKUKVOWBBKLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2O2S/c1-3-19(9-11-5-7-14(17)22-11)15(20)18-12-8-10(16)4-6-13(12)21-2/h4-8H,3,9H2,1-2H3,(H,18,20).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea has a molecular weight of 403.73 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea is sourced from PubChem (CID 60562828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).