1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine

C24H23ClN4OS — CID 10114876

IUPAC1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine
SMILESCC(C)C(COCc1csc2ccc(Cl)cc12)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C24H23ClN4OS/c1-14(2)20(11-30-10-15-12-31-21-8-7-16(25)9-18(15)21)29-13-27-22-23(29)17-5-3-4-6-19(17)28-24(22)26/h3-9,12-14,20H,10-11H2,1-2H3,(H2,26,28)
InChIKeyPEKHKJNRALDRTL-UHFFFAOYSA-N
MW451.00 g/mol
LogP6.45
Rot. Bonds6

About 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine

1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 10114876) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine
PubChem CID10114876
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC Name1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine
SMILESCC(C)C(COCc1csc2ccc(Cl)cc12)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C24H23ClN4OS/c1-14(2)20(11-30-10-15-12-31-21-8-7-16(25)9-18(15)21)29-13-27-22-23(29)17-5-3-4-6-19(17)28-24(22)26/h3-9,12-14,20H,10-11H2,1-2H3,(H2,26,28)
InChIKeyPEKHKJNRALDRTL-UHFFFAOYSA-N
XLogP6.45
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine (CID 10114876) is 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine is CC(C)C(COCc1csc2ccc(Cl)cc12)n1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is PEKHKJNRALDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-14(2)20(11-30-10-15-12-31-21-8-7-16(25)9-18(15)21)29-13-27-22-23(29)17-5-3-4-6-19(17)28-24(22)26/h3-9,12-14,20H,10-11H2,1-2H3,(H2,26,28).
What are the key properties of 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine?
1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 451.00 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 10114876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).