1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea

C25H23N3O4S — CID 11224992

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Sc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-30-18-8-4-16(5-9-18)27-25(29)28-17-6-10-19(11-7-17)33-24-12-13-26-21-15-23(32-3)22(31-2)14-20(21)24/h4-15H,1-3H3,(H2,27,28,29)
InChIKeyJMXMUMZQKWJUAV-UHFFFAOYSA-N
MW461.54 g/mol
LogP6.06
Rot. Bonds7

About 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea

1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea (PubChem CID 11224992) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea
PubChem CID11224992
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Sc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-30-18-8-4-16(5-9-18)27-25(29)28-17-6-10-19(11-7-17)33-24-12-13-26-21-15-23(32-3)22(31-2)14-20(21)24/h4-15H,1-3H3,(H2,27,28,29)
InChIKeyJMXMUMZQKWJUAV-UHFFFAOYSA-N
XLogP6.06
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea (CID 11224992) is 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Sc3ccnc4cc(OC)c(OC)cc34)cc2)cc1.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is JMXMUMZQKWJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-30-18-8-4-16(5-9-18)27-25(29)28-17-6-10-19(11-7-17)33-24-12-13-26-21-15-23(32-3)22(31-2)14-20(21)24/h4-15H,1-3H3,(H2,27,28,29).
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea?
1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 461.54 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11224992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).