1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone

C24H19ClN2O2S — CID 9499494

IUPAC1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc2sc(C(=O)c3ccc(C)cc3)c(N)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O2S/c1-12-4-6-16(7-5-12)22(29)23-21(26)20-19(15-8-10-17(25)11-9-15)18(14(3)28)13(2)27-24(20)30-23/h4-11H,26H2,1-3H3
InChIKeyWRUDRYGGYVKSNA-UHFFFAOYSA-N
MW434.95 g/mol
LogP6.25
Rot. Bonds4

About 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone

1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone (PubChem CID 9499494) has the molecular formula C24H19ClN2O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
PubChem CID9499494
Molecular FormulaC24H19ClN2O2S
Molecular Weight434.95 g/mol
Exact Mass434.09
IUPAC Name1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc2sc(C(=O)c3ccc(C)cc3)c(N)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O2S/c1-12-4-6-16(7-5-12)22(29)23-21(26)20-19(15-8-10-17(25)11-9-15)18(14(3)28)13(2)27-24(20)30-23/h4-11H,26H2,1-3H3
InChIKeyWRUDRYGGYVKSNA-UHFFFAOYSA-N
XLogP6.25
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone (CID 9499494) is 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone is CC(=O)c1c(C)nc2sc(C(=O)c3ccc(C)cc3)c(N)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is WRUDRYGGYVKSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2S/c1-12-4-6-16(7-5-12)22(29)23-21(26)20-19(15-8-10-17(25)11-9-15)18(14(3)28)13(2)27-24(20)30-23/h4-11H,26H2,1-3H3.
What are the key properties of 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone?
1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 434.95 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 9499494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).