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

C23H18Cl2N2O2S — CID 29055947

IUPAC1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2sc(C(=O)c3cc(Cl)ccc3Cl)c(N)c2[C@H]1c1ccccc1
InChIInChI=1S/C23H18Cl2N2O2S/c1-11-17(12(2)28)18(13-6-4-3-5-7-13)19-20(26)22(30-23(19)27-11)21(29)15-10-14(24)8-9-16(15)25/h3-10,18,27H,26H2,1-2H3/t18-/m0/s1
InChIKeyZKAYYROSXNFHQX-SFHVURJKSA-N
MW457.38 g/mol
LogP6.29
Rot. Bonds4

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

1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone (PubChem CID 29055947) has the molecular formula C23H18Cl2N2O2S and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
PubChem CID29055947
Molecular FormulaC23H18Cl2N2O2S
Molecular Weight457.38 g/mol
Exact Mass456.05
IUPAC Name1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2sc(C(=O)c3cc(Cl)ccc3Cl)c(N)c2[C@H]1c1ccccc1
InChIInChI=1S/C23H18Cl2N2O2S/c1-11-17(12(2)28)18(13-6-4-3-5-7-13)19-20(26)22(30-23(19)27-11)21(29)15-10-14(24)8-9-16(15)25/h3-10,18,27H,26H2,1-2H3/t18-/m0/s1
InChIKeyZKAYYROSXNFHQX-SFHVURJKSA-N
XLogP6.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone (CID 29055947) is 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone is CC(=O)C1=C(C)Nc2sc(C(=O)c3cc(Cl)ccc3Cl)c(N)c2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is ZKAYYROSXNFHQX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S/c1-11-17(12(2)28)18(13-6-4-3-5-7-13)19-20(26)22(30-23(19)27-11)21(29)15-10-14(24)8-9-16(15)25/h3-10,18,27H,26H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 457.38 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-amino-2-(2,5-dichlorobenzoyl)-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 29055947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).