4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C30H21FN4O5S — CID 53297287

IUPAC4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-c2cc(-c3cccc(F)c3)c3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccc(OC)cc4)sc3n2)cc1
InChIInChI=1S/C30H21FN4O5S/c1-38-20-10-6-16(7-11-20)23-15-22(17-4-3-5-18(31)14-17)24-25(32)28(41-29(24)33-23)27(36)26-30(37)40-34-35(26)19-8-12-21(39-2)13-9-19/h3-15H,1-2H3,(H2-,32,34,36,37)
InChIKeyWIOPDHJQXAZAKY-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.94
Rot. Bonds7

About 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53297287) has the molecular formula C30H21FN4O5S and a molecular weight of 568.59 g/mol. Its IUPAC name is 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53297287
Molecular FormulaC30H21FN4O5S
Molecular Weight568.59 g/mol
Exact Mass568.12
IUPAC Name4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-c2cc(-c3cccc(F)c3)c3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccc(OC)cc4)sc3n2)cc1
InChIInChI=1S/C30H21FN4O5S/c1-38-20-10-6-16(7-11-20)23-15-22(17-4-3-5-18(31)14-17)24-25(32)28(41-29(24)33-23)27(36)26-30(37)40-34-35(26)19-8-12-21(39-2)13-9-19/h3-15H,1-2H3,(H2-,32,34,36,37)
InChIKeyWIOPDHJQXAZAKY-UHFFFAOYSA-N
XLogP4.94
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53297287) is 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-c2cc(-c3cccc(F)c3)c3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccc(OC)cc4)sc3n2)cc1.
What is the InChIKey of 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is WIOPDHJQXAZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN4O5S/c1-38-20-10-6-16(7-11-20)23-15-22(17-4-3-5-18(31)14-17)24-25(32)28(41-29(24)33-23)27(36)26-30(37)40-34-35(26)19-8-12-21(39-2)13-9-19/h3-15H,1-2H3,(H2-,32,34,36,37).
What are the key properties of 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 568.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53297287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).