7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile

C26H22Cl2N4O2S — CID 5330413

IUPAC7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3c(-c4ccc(CN5CCOCC5)cc4)csc23)c(Cl)cc1Cl
InChIInChI=1S/C26H22Cl2N4O2S/c1-33-23-11-22(20(27)10-21(23)28)31-24-18(12-29)13-30-25-19(15-35-26(24)25)17-4-2-16(3-5-17)14-32-6-8-34-9-7-32/h2-5,10-11,13,15H,6-9,14H2,1H3,(H,30,31)
InChIKeyWVIWAHGBXGQEQB-UHFFFAOYSA-N
MW525.46 g/mol
LogP6.73
Rot. Bonds6

About 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile

7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 5330413) has the molecular formula C26H22Cl2N4O2S and a molecular weight of 525.46 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID5330413
Molecular FormulaC26H22Cl2N4O2S
Molecular Weight525.46 g/mol
Exact Mass524.08
IUPAC Name7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3c(-c4ccc(CN5CCOCC5)cc4)csc23)c(Cl)cc1Cl
InChIInChI=1S/C26H22Cl2N4O2S/c1-33-23-11-22(20(27)10-21(23)28)31-24-18(12-29)13-30-25-19(15-35-26(24)25)17-4-2-16(3-5-17)14-32-6-8-34-9-7-32/h2-5,10-11,13,15H,6-9,14H2,1H3,(H,30,31)
InChIKeyWVIWAHGBXGQEQB-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 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile (CID 5330413) is 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile is COc1cc(Nc2c(C#N)cnc3c(-c4ccc(CN5CCOCC5)cc4)csc23)c(Cl)cc1Cl.
What is the InChIKey of 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is WVIWAHGBXGQEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2S/c1-33-23-11-22(20(27)10-21(23)28)31-24-18(12-29)13-30-25-19(15-35-26(24)25)17-4-2-16(3-5-17)14-32-6-8-34-9-7-32/h2-5,10-11,13,15H,6-9,14H2,1H3,(H,30,31).
What are the key properties of 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-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 7-(2,4-dichloro-5-methoxyanilino)-3-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 5330413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).