1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone

C22H17Cl2N3O2S — CID 6456534

IUPAC1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2C1c1cccnc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-10-16(11(2)28)17(13-4-3-7-26-9-13)18-19(25)21(30-22(18)27-10)20(29)12-5-6-14(23)15(24)8-12/h3-9,17,27H,25H2,1-2H3
InChIKeyXLFANSUNKUGQQY-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.68
Rot. Bonds4

About 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone

1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone (PubChem CID 6456534) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
PubChem CID6456534
Molecular FormulaC22H17Cl2N3O2S
Molecular Weight458.37 g/mol
Exact Mass457.04
IUPAC Name1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2C1c1cccnc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-10-16(11(2)28)17(13-4-3-7-26-9-13)18-19(25)21(30-22(18)27-10)20(29)12-5-6-14(23)15(24)8-12/h3-9,17,27H,25H2,1-2H3
InChIKeyXLFANSUNKUGQQY-UHFFFAOYSA-N
XLogP5.68
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone (CID 6456534) is 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone is CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2C1c1cccnc1.
What is the InChIKey of 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is XLFANSUNKUGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-10-16(11(2)28)17(13-4-3-7-26-9-13)18-19(25)21(30-22(18)27-10)20(29)12-5-6-14(23)15(24)8-12/h3-9,17,27H,25H2,1-2H3.
What are the key properties of 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 458.37 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 6456534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).