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

C33H22N4O3S — CID 53294962

IUPAC4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccccc4)c(N)c23)cc1
InChIInChI=1S/C33H22N4O3S/c1-19-14-16-21(17-15-19)25-18-26(24-13-7-9-20-8-5-6-12-23(20)24)35-32-27(25)28(34)31(41-32)30(38)29-33(39)40-36-37(29)22-10-3-2-4-11-22/h2-18H,1H3,(H2-,34,36,38,39)
InChIKeySMEXYYLHTSCJKY-UHFFFAOYSA-N
MW554.63 g/mol
LogP6.24
Rot. Bonds5

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

4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53294962) has the molecular formula C33H22N4O3S and a molecular weight of 554.63 g/mol. Its IUPAC name is 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53294962
Molecular FormulaC33H22N4O3S
Molecular Weight554.63 g/mol
Exact Mass554.14
IUPAC Name4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccccc4)c(N)c23)cc1
InChIInChI=1S/C33H22N4O3S/c1-19-14-16-21(17-15-19)25-18-26(24-13-7-9-20-8-5-6-12-23(20)24)35-32-27(25)28(34)31(41-32)30(38)29-33(39)40-36-37(29)22-10-3-2-4-11-22/h2-18H,1H3,(H2-,34,36,38,39)
InChIKeySMEXYYLHTSCJKY-UHFFFAOYSA-N
XLogP6.24
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenyloxadiazol-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-phenyloxadiazol-3-ium-5-olate (CID 53294962) is 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-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-phenyloxadiazol-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-phenyloxadiazol-3-ium-5-olate is Cc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccccc4)c(N)c23)cc1.
What is the InChIKey of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is SMEXYYLHTSCJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O3S/c1-19-14-16-21(17-15-19)25-18-26(24-13-7-9-20-8-5-6-12-23(20)24)35-32-27(25)28(34)31(41-32)30(38)29-33(39)40-36-37(29)22-10-3-2-4-11-22/h2-18H,1H3,(H2-,34,36,38,39).
What are the key properties of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 554.63 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53294962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).