1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea

C41H34ClN3O3S — CID 67850008

IUPAC1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea
SMILESCSc1ccc2ncccc2c1NC(=O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C41H34ClN3O3S/c1-27-10-20-36-34(23-27)39(30-13-15-31(42)16-14-30)37(48-36)25-45(24-28-11-17-32(18-12-28)47-26-29-7-4-3-5-8-29)41(46)44-40-33-9-6-22-43-35(33)19-21-38(40)49-2/h3-23H,24-26H2,1-2H3,(H,44,46)
InChIKeyYCONYRXJRCMXEN-UHFFFAOYSA-N
MW684.26 g/mol
LogP11.15
Rot. Bonds10

About 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea

1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea (PubChem CID 67850008) has the molecular formula C41H34ClN3O3S and a molecular weight of 684.26 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea
PubChem CID67850008
Molecular FormulaC41H34ClN3O3S
Molecular Weight684.26 g/mol
Exact Mass683.20
IUPAC Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea
SMILESCSc1ccc2ncccc2c1NC(=O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C41H34ClN3O3S/c1-27-10-20-36-34(23-27)39(30-13-15-31(42)16-14-30)37(48-36)25-45(24-28-11-17-32(18-12-28)47-26-29-7-4-3-5-8-29)41(46)44-40-33-9-6-22-43-35(33)19-21-38(40)49-2/h3-23H,24-26H2,1-2H3,(H,44,46)
InChIKeyYCONYRXJRCMXEN-UHFFFAOYSA-N
XLogP11.15
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.26
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea
CID 139703937
1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
CID 67849996
6-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711644
1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
CID 10722197
1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 10743645
N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]but-2-en-1-amine
CID 67850128
5-methyl-2-(4-phenylmethoxyphenyl)-1,3-benzoxazole;2-methylpropane
CID 90914876
6-ethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711645
diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232718
[4-[4-[4-[(4-methylphenoxy)methyl]benzoyl]anilino]phenyl]-phenylmethanone
CID 58819189
N-(4-chlorophenyl)-3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxamide
CID 19648013
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea (CID 67850008) is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea is CSc1ccc2ncccc2c1NC(=O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea?
The InChIKey is YCONYRXJRCMXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN3O3S/c1-27-10-20-36-34(23-27)39(30-13-15-31(42)16-14-30)37(48-36)25-45(24-28-11-17-32(18-12-28)47-26-29-7-4-3-5-8-29)41(46)44-40-33-9-6-22-43-35(33)19-21-38(40)49-2/h3-23H,24-26H2,1-2H3,(H,44,46).
What are the key properties of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea?
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 684.26 g/mol, XLogP of 11.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 67850008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).