4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile

C26H22Cl2N4O2S — CID 5330094

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C26H22Cl2N4O2S/c1-33-25-11-24(21(27)10-22(25)28)31-26-18(12-29)13-30-23-9-16(2-3-20(23)26)17-8-19(35-15-17)14-32-4-6-34-7-5-32/h2-3,8-11,13,15H,4-7,14H2,1H3,(H,30,31)
InChIKeyMJWMGHXTMYDJKH-UHFFFAOYSA-N
MW525.46 g/mol
LogP6.73
Rot. Bonds6

About 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 5330094) has the molecular formula C26H22Cl2N4O2S and a molecular weight of 525.46 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID5330094
Molecular FormulaC26H22Cl2N4O2S
Molecular Weight525.46 g/mol
Exact Mass524.08
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C26H22Cl2N4O2S/c1-33-25-11-24(21(27)10-22(25)28)31-26-18(12-29)13-30-23-9-16(2-3-20(23)26)17-8-19(35-15-17)14-32-4-6-34-7-5-32/h2-3,8-11,13,15H,4-7,14H2,1H3,(H,30,31)
InChIKeyMJWMGHXTMYDJKH-UHFFFAOYSA-N
XLogP6.73
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile (CID 5330094) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is MJWMGHXTMYDJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2S/c1-33-25-11-24(21(27)10-22(25)28)31-26-18(12-29)13-30-23-9-16(2-3-20(23)26)17-8-19(35-15-17)14-32-4-6-34-7-5-32/h2-3,8-11,13,15H,4-7,14H2,1H3,(H,30,31).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 525.46 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).