1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea

C30H27ClN4O2S — CID 67835380

IUPAC1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea
SMILESCSc1ccc2ncccc2c1NC(=O)Nc1c(-c2ccccc2Cl)c2c(C)c(C(C)C)ccc2[nH]c1=O
InChIInChI=1S/C30H27ClN4O2S/c1-16(2)18-11-12-23-25(17(18)3)26(19-8-5-6-10-21(19)31)28(29(36)33-23)35-30(37)34-27-20-9-7-15-32-22(20)13-14-24(27)38-4/h5-16H,1-4H3,(H,33,36)(H2,34,35,37)
InChIKeyUWOPVBQGKBLOCP-UHFFFAOYSA-N
MW543.09 g/mol
LogP8.19
Rot. Bonds5

About 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea

1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea (PubChem CID 67835380) has the molecular formula C30H27ClN4O2S and a molecular weight of 543.09 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea
PubChem CID67835380
Molecular FormulaC30H27ClN4O2S
Molecular Weight543.09 g/mol
Exact Mass542.15
IUPAC Name1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea
SMILESCSc1ccc2ncccc2c1NC(=O)Nc1c(-c2ccccc2Cl)c2c(C)c(C(C)C)ccc2[nH]c1=O
InChIInChI=1S/C30H27ClN4O2S/c1-16(2)18-11-12-23-25(17(18)3)26(19-8-5-6-10-21(19)31)28(29(36)33-23)35-30(37)34-27-20-9-7-15-32-22(20)13-14-24(27)38-4/h5-16H,1-4H3,(H,33,36)(H2,34,35,37)
InChIKeyUWOPVBQGKBLOCP-UHFFFAOYSA-N
XLogP8.19
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea (CID 67835380) is 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea is CSc1ccc2ncccc2c1NC(=O)Nc1c(-c2ccccc2Cl)c2c(C)c(C(C)C)ccc2[nH]c1=O.
What is the InChIKey of 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea?
The InChIKey is UWOPVBQGKBLOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O2S/c1-16(2)18-11-12-23-25(17(18)3)26(19-8-5-6-10-21(19)31)28(29(36)33-23)35-30(37)34-27-20-9-7-15-32-22(20)13-14-24(27)38-4/h5-16H,1-4H3,(H,33,36)(H2,34,35,37).
What are the key properties of 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea?
1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea has a molecular weight of 543.09 g/mol, XLogP of 8.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-5-methyl-2-oxo-6-propan-2-yl-1H-quinolin-3-yl]-3-(6-methylsulfanylquinolin-5-yl)urea is sourced from PubChem (CID 67835380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).