6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole

C32H20N4OS — CID 118873620

IUPAC6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4c5ccccc5oc43)s2)cc1
InChIInChI=1S/C32H20N4OS/c1-3-11-21(12-4-1)30-33-34-31(22-13-5-2-6-14-22)36(30)28-20-19-27(38-28)35-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)37-32(29)35/h1-20H
InChIKeyMZPDNCRUPJCKJP-UHFFFAOYSA-N
MW508.61 g/mol
LogP8.51
Rot. Bonds4

About 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole

6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole (PubChem CID 118873620) has the molecular formula C32H20N4OS and a molecular weight of 508.61 g/mol. Its IUPAC name is 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole.

Molecular Properties

Compound Name6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole
PubChem CID118873620
Molecular FormulaC32H20N4OS
Molecular Weight508.61 g/mol
Exact Mass508.14
IUPAC Name6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4c5ccccc5oc43)s2)cc1
InChIInChI=1S/C32H20N4OS/c1-3-11-21(12-4-1)30-33-34-31(22-13-5-2-6-14-22)36(30)28-20-19-27(38-28)35-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)37-32(29)35/h1-20H
InChIKeyMZPDNCRUPJCKJP-UHFFFAOYSA-N
XLogP8.51
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?
The IUPAC name of 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole (CID 118873620) is 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole.
What is the SMILES notation for 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?
The canonical SMILES for 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4c5ccccc5oc43)s2)cc1.
What is the InChIKey of 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?
The InChIKey is MZPDNCRUPJCKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4OS/c1-3-11-21(12-4-1)30-33-34-31(22-13-5-2-6-14-22)36(30)28-20-19-27(38-28)35-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)37-32(29)35/h1-20H.
What are the key properties of 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?
6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole has a molecular weight of 508.61 g/mol, XLogP of 8.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole is sourced from PubChem (CID 118873620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).