2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C32H20N4OS2 — CID 70830020

IUPAC2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=Cc2sc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4cc5ccccc5s4)n3)cc2CC1
InChIInChI=1S/C32H20N4OS2/c1-5-11-25-21(7-1)17-27(38-25)30-34-29(35-31(36-30)28-18-22-8-2-6-12-26(22)39-28)19-13-15-20(16-14-19)32-33-23-9-3-4-10-24(23)37-32/h1,3-7,9-18H,2,8H2
InChIKeyVCXNXCSADJWBDN-UHFFFAOYSA-N
MW540.67 g/mol
LogP8.92
Rot. Bonds4

About 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70830020) has the molecular formula C32H20N4OS2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70830020
Molecular FormulaC32H20N4OS2
Molecular Weight540.67 g/mol
Exact Mass540.11
IUPAC Name2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=Cc2sc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4cc5ccccc5s4)n3)cc2CC1
InChIInChI=1S/C32H20N4OS2/c1-5-11-25-21(7-1)17-27(38-25)30-34-29(35-31(36-30)28-18-22-8-2-6-12-26(22)39-28)19-13-15-20(16-14-19)32-33-23-9-3-4-10-24(23)37-32/h1,3-7,9-18H,2,8H2
InChIKeyVCXNXCSADJWBDN-UHFFFAOYSA-N
XLogP8.92
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70830020) is 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is C1=Cc2sc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4cc5ccccc5s4)n3)cc2CC1.
What is the InChIKey of 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is VCXNXCSADJWBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4OS2/c1-5-11-25-21(7-1)17-27(38-25)30-34-29(35-31(36-30)28-18-22-8-2-6-12-26(22)39-28)19-13-15-20(16-14-19)32-33-23-9-3-4-10-24(23)37-32/h1,3-7,9-18H,2,8H2.
What are the key properties of 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 540.67 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70830020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).