4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C34H24N4O4S — CID 53296437

IUPAC4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(-c4cccc5ccccc45)cc(-c4ccc(C)cc4)c3c2N)cc1
InChIInChI=1S/C34H24N4O4S/c1-19-10-12-21(13-11-19)26-18-27(25-9-5-7-20-6-3-4-8-24(20)25)36-33-28(26)29(35)32(43-33)31(39)30-34(40)42-37-38(30)22-14-16-23(41-2)17-15-22/h3-18H,1-2H3,(H2-,35,37,39,40)
InChIKeyRCAWDIKEXQCLMF-UHFFFAOYSA-N
MW584.66 g/mol
LogP6.25
Rot. Bonds6

About 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53296437) has the molecular formula C34H24N4O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53296437
Molecular FormulaC34H24N4O4S
Molecular Weight584.66 g/mol
Exact Mass584.15
IUPAC Name4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(-c4cccc5ccccc45)cc(-c4ccc(C)cc4)c3c2N)cc1
InChIInChI=1S/C34H24N4O4S/c1-19-10-12-21(13-11-19)26-18-27(25-9-5-7-20-6-3-4-8-24(20)25)36-33-28(26)29(35)32(43-33)31(39)30-34(40)42-37-38(30)22-14-16-23(41-2)17-15-22/h3-18H,1-2H3,(H2-,35,37,39,40)
InChIKeyRCAWDIKEXQCLMF-UHFFFAOYSA-N
XLogP6.25
TPSA118.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 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) is 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(-c4cccc5ccccc45)cc(-c4ccc(C)cc4)c3c2N)cc1.
What is the InChIKey of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is RCAWDIKEXQCLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O4S/c1-19-10-12-21(13-11-19)26-18-27(25-9-5-7-20-6-3-4-8-24(20)25)36-33-28(26)29(35)32(43-33)31(39)30-34(40)42-37-38(30)22-14-16-23(41-2)17-15-22/h3-18H,1-2H3,(H2-,35,37,39,40).
What are the key properties of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 584.66 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).