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

C36H33ClN4O2S — CID 139703937

IUPAC1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea
SMILESCSc1ccc2ncccc2c1NC(=O)N(Cc1ccc(N(C)C)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H33ClN4O2S/c1-23-7-17-31-29(20-23)34(25-10-12-26(37)13-11-25)32(43-31)22-41(21-24-8-14-27(15-9-24)40(2)3)36(42)39-35-28-6-5-19-38-30(28)16-18-33(35)44-4/h5-20H,21-22H2,1-4H3,(H,39,42)
InChIKeyFHGQCJOFJRWAPU-UHFFFAOYSA-N
MW621.21 g/mol
LogP9.63
Rot. Bonds8

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

1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea (PubChem CID 139703937) has the molecular formula C36H33ClN4O2S and a molecular weight of 621.21 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea
PubChem CID139703937
Molecular FormulaC36H33ClN4O2S
Molecular Weight621.21 g/mol
Exact Mass620.20
IUPAC Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea
SMILESCSc1ccc2ncccc2c1NC(=O)N(Cc1ccc(N(C)C)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H33ClN4O2S/c1-23-7-17-31-29(20-23)34(25-10-12-26(37)13-11-25)32(43-31)22-41(21-24-8-14-27(15-9-24)40(2)3)36(42)39-35-28-6-5-19-38-30(28)16-18-33(35)44-4/h5-20H,21-22H2,1-4H3,(H,39,42)
InChIKeyFHGQCJOFJRWAPU-UHFFFAOYSA-N
XLogP9.63
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.21
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 67850008
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
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea
CID 67797309
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea
CID 67850174
1-[4-(2-chlorophenyl)-6-ethylquinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea
CID 23355203
3-(4-chlorophenyl)-5-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 67850385
1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 10743645
3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 139703911
1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea
CID 67835380
3-chloro-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 46100582
N-methyl-N-(4-methylphenyl)quinoline-5-carboxamide
CID 60622029
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea (CID 139703937) is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea is CSc1ccc2ncccc2c1NC(=O)N(Cc1ccc(N(C)C)cc1)Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea?
The InChIKey is FHGQCJOFJRWAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN4O2S/c1-23-7-17-31-29(20-23)34(25-10-12-26(37)13-11-25)32(43-31)22-41(21-24-8-14-27(15-9-24)40(2)3)36(42)39-35-28-6-5-19-38-30(28)16-18-33(35)44-4/h5-20H,21-22H2,1-4H3,(H,39,42).
What are the key properties of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea?
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea has a molecular weight of 621.21 g/mol, XLogP of 9.63, 8 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]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea is sourced from PubChem (CID 139703937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).