4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate

C19H20N2O5S2 — CID 129281110

IUPAC4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate
SMILESCC(=O)OCCCCS(=O)(=O)c1sc2[nH]c(=O)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C19H20N2O5S2/c1-12(22)26-9-5-6-10-28(24,25)19-17(20)16-14(13-7-3-2-4-8-13)11-15(23)21-18(16)27-19/h2-4,7-8,11H,5-6,9-10,20H2,1H3,(H,21,23)
InChIKeyYGJIOEVLIDBBQF-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.96
Rot. Bonds7

About 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate

4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate (PubChem CID 129281110) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate.

Molecular Properties

Compound Name4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate
PubChem CID129281110
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate
SMILESCC(=O)OCCCCS(=O)(=O)c1sc2[nH]c(=O)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C19H20N2O5S2/c1-12(22)26-9-5-6-10-28(24,25)19-17(20)16-14(13-7-3-2-4-8-13)11-15(23)21-18(16)27-19/h2-4,7-8,11H,5-6,9-10,20H2,1H3,(H,21,23)
InChIKeyYGJIOEVLIDBBQF-UHFFFAOYSA-N
XLogP2.96
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate?
The IUPAC name of 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate (CID 129281110) is 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate.
What is the SMILES notation for 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate?
The canonical SMILES for 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate is CC(=O)OCCCCS(=O)(=O)c1sc2[nH]c(=O)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate?
The InChIKey is YGJIOEVLIDBBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-12(22)26-9-5-6-10-28(24,25)19-17(20)16-14(13-7-3-2-4-8-13)11-15(23)21-18(16)27-19/h2-4,7-8,11H,5-6,9-10,20H2,1H3,(H,21,23).
What are the key properties of 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate?
4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate has a molecular weight of 420.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridin-2-yl)sulfonyl]butyl acetate is sourced from PubChem (CID 129281110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).