6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

C24H17Cl2N5O3S — CID 168966415

IUPAC6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)s1
InChIInChI=1S/C24H17Cl2N5O3S/c1-11-7-19(20-6-3-12(2)35-20)28-18-5-4-14(10-15(11)18)34-21-16(25)8-13(9-17(21)26)31-24(33)29-23(32)22(27)30-31/h3-10H,1-2H3,(H2,27,30)(H,29,32,33)
InChIKeyHJZGQTAUWMYUQD-UHFFFAOYSA-N
MW526.41 g/mol
LogP5.50
Rot. Bonds4

About 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966415) has the molecular formula C24H17Cl2N5O3S and a molecular weight of 526.41 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966415
Molecular FormulaC24H17Cl2N5O3S
Molecular Weight526.41 g/mol
Exact Mass525.04
IUPAC Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)s1
InChIInChI=1S/C24H17Cl2N5O3S/c1-11-7-19(20-6-3-12(2)35-20)28-18-5-4-14(10-15(11)18)34-21-16(25)8-13(9-17(21)26)31-24(33)29-23(32)22(27)30-31/h3-10H,1-2H3,(H2,27,30)(H,29,32,33)
InChIKeyHJZGQTAUWMYUQD-UHFFFAOYSA-N
XLogP5.50
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966415) is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1ccc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)s1.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is HJZGQTAUWMYUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O3S/c1-11-7-19(20-6-3-12(2)35-20)28-18-5-4-14(10-15(11)18)34-21-16(25)8-13(9-17(21)26)31-24(33)29-23(32)22(27)30-31/h3-10H,1-2H3,(H2,27,30)(H,29,32,33).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 526.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(5-methylthiophen-2-yl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).