7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile

C22H12Cl2N4OS — CID 22256640

IUPAC7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccn4)sc23)c(Cl)cc1Cl
InChIInChI=1S/C22H12Cl2N4OS/c1-29-20-10-18(16(23)9-17(20)24)28-21-13(11-25)12-27-19-8-15(30-22(19)21)6-5-14-4-2-3-7-26-14/h2-4,7-10,12H,1H3,(H,27,28)
InChIKeyDKRUPSCJXDJCRS-UHFFFAOYSA-N
MW451.34 g/mol
LogP6.02
Rot. Bonds3

About 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile

7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 22256640) has the molecular formula C22H12Cl2N4OS and a molecular weight of 451.34 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID22256640
Molecular FormulaC22H12Cl2N4OS
Molecular Weight451.34 g/mol
Exact Mass450.01
IUPAC Name7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccn4)sc23)c(Cl)cc1Cl
InChIInChI=1S/C22H12Cl2N4OS/c1-29-20-10-18(16(23)9-17(20)24)28-21-13(11-25)12-27-19-8-15(30-22(19)21)6-5-14-4-2-3-7-26-14/h2-4,7-10,12H,1H3,(H,27,28)
InChIKeyDKRUPSCJXDJCRS-UHFFFAOYSA-N
XLogP6.02
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile (CID 22256640) is 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccn4)sc23)c(Cl)cc1Cl.
What is the InChIKey of 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is DKRUPSCJXDJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N4OS/c1-29-20-10-18(16(23)9-17(20)24)28-21-13(11-25)12-27-19-8-15(30-22(19)21)6-5-14-4-2-3-7-26-14/h2-4,7-10,12H,1H3,(H,27,28).
What are the key properties of 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile?
7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 451.34 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 22256640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).