7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile

C22H18Cl2N4OS2 — CID 22256670

IUPAC7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)s4)sc23)c(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N4OS2/c1-28(2)11-13-4-5-19(30-13)20-8-17-22(31-20)21(12(9-25)10-26-17)27-16-7-18(29-3)15(24)6-14(16)23/h4-8,10H,11H2,1-3H3,(H,26,27)
InChIKeyNRXDBWWKPZHXCN-UHFFFAOYSA-N
MW489.45 g/mol
LogP7.02
Rot. Bonds6

About 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile

7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 22256670) has the molecular formula C22H18Cl2N4OS2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID22256670
Molecular FormulaC22H18Cl2N4OS2
Molecular Weight489.45 g/mol
Exact Mass488.03
IUPAC Name7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)s4)sc23)c(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N4OS2/c1-28(2)11-13-4-5-19(30-13)20-8-17-22(31-20)21(12(9-25)10-26-17)27-16-7-18(29-3)15(24)6-14(16)23/h4-8,10H,11H2,1-3H3,(H,26,27)
InChIKeyNRXDBWWKPZHXCN-UHFFFAOYSA-N
XLogP7.02
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 57.02
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)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile (CID 22256670) is 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)s4)sc23)c(Cl)cc1Cl.
What is the InChIKey of 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is NRXDBWWKPZHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4OS2/c1-28(2)11-13-4-5-19(30-13)20-8-17-22(31-20)21(12(9-25)10-26-17)27-16-7-18(29-3)15(24)6-14(16)23/h4-8,10H,11H2,1-3H3,(H,26,27).
What are the key properties of 7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile?
7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 489.45 g/mol, XLogP of 7.02, 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)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 22256670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).