4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C26H20N4O4S — CID 137259009

IUPAC4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCC(=O)c1c(C)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccc(C)cc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C26H20N4O4S/c1-13-9-11-17(12-10-13)30-22(26(33)34-29-30)23(32)24-21(27)20-19(16-7-5-4-6-8-16)18(15(3)31)14(2)28-25(20)35-24/h4-12H,1-3H3,(H2-,27,29,32,33)
InChIKeyZFBDSSVTIRMQKT-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.93
Rot. Bonds5

About 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 137259009) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID137259009
Molecular FormulaC26H20N4O4S
Molecular Weight484.54 g/mol
Exact Mass484.12
IUPAC Name4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCC(=O)c1c(C)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccc(C)cc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C26H20N4O4S/c1-13-9-11-17(12-10-13)30-22(26(33)34-29-30)23(32)24-21(27)20-19(16-7-5-4-6-8-16)18(15(3)31)14(2)28-25(20)35-24/h4-12H,1-3H3,(H2-,27,29,32,33)
InChIKeyZFBDSSVTIRMQKT-UHFFFAOYSA-N
XLogP3.93
TPSA126.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296505
4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53294962
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259000
4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296465
1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 9499494
4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303904
4-[3,6-diamino-5-cyano-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303885
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296437
4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258980
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258932

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 137259009) is 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is CC(=O)c1c(C)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccc(C)cc3)c(N)c2c1-c1ccccc1.
What is the InChIKey of 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is ZFBDSSVTIRMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-13-9-11-17(12-10-13)30-22(26(33)34-29-30)23(32)24-21(27)20-19(16-7-5-4-6-8-16)18(15(3)31)14(2)28-25(20)35-24/h4-12H,1-3H3,(H2-,27,29,32,33).
What are the key properties of 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 484.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137259009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).