6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine

C32H23N3OS2 — CID 90296057

IUPAC6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccc(-c3ccccc3)s2)c2nonc2c1-c1cc(-c2ccccc2)cs1
InChIInChI=1S/C32H23N3OS2/c1-3-11-23(12-4-2)29-28(27-19-24(20-37-27)21-13-7-5-8-14-21)31-32(35-36-34-31)30(33-29)26-18-17-25(38-26)22-15-9-6-10-16-22/h3-20H,1H2,2H3/b12-4-,23-11+
InChIKeyXSCPHXMRGQNORQ-WJQAVCCZSA-N
MW529.69 g/mol
LogP9.55
Rot. Bonds7

About 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine

6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine (PubChem CID 90296057) has the molecular formula C32H23N3OS2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine
PubChem CID90296057
Molecular FormulaC32H23N3OS2
Molecular Weight529.69 g/mol
Exact Mass529.13
IUPAC Name6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccc(-c3ccccc3)s2)c2nonc2c1-c1cc(-c2ccccc2)cs1
InChIInChI=1S/C32H23N3OS2/c1-3-11-23(12-4-2)29-28(27-19-24(20-37-27)21-13-7-5-8-14-21)31-32(35-36-34-31)30(33-29)26-18-17-25(38-26)22-15-9-6-10-16-22/h3-20H,1H2,2H3/b12-4-,23-11+
InChIKeyXSCPHXMRGQNORQ-WJQAVCCZSA-N
XLogP9.55
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
The IUPAC name of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine (CID 90296057) is 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine.
What is the SMILES notation for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
The canonical SMILES for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine is C=C/C=C(\C=C/C)c1nc(-c2ccc(-c3ccccc3)s2)c2nonc2c1-c1cc(-c2ccccc2)cs1.
What is the InChIKey of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
The InChIKey is XSCPHXMRGQNORQ-WJQAVCCZSA-N. The full InChI is InChI=1S/C32H23N3OS2/c1-3-11-23(12-4-2)29-28(27-19-24(20-37-27)21-13-7-5-8-14-21)31-32(35-36-34-31)30(33-29)26-18-17-25(38-26)22-15-9-6-10-16-22/h3-20H,1H2,2H3/b12-4-,23-11+.
What are the key properties of 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine?
6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine has a molecular weight of 529.69 g/mol, XLogP of 9.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(4-phenylthiophen-2-yl)-4-(5-phenylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridine is sourced from PubChem (CID 90296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).