2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone

C29H21N3OS — CID 5211099

IUPAC2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone
SMILESO=C(Cc1c(C(c2ccccc2)n2nnc3ccccc32)sc2ccccc12)c1ccccc1
InChIInChI=1S/C29H21N3OS/c33-26(20-11-3-1-4-12-20)19-23-22-15-7-10-18-27(22)34-29(23)28(21-13-5-2-6-14-21)32-25-17-9-8-16-24(25)30-31-32/h1-18,28H,19H2
InChIKeyKFZSJLPEJMLOPB-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.71
Rot. Bonds6

About 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone

2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone (PubChem CID 5211099) has the molecular formula C29H21N3OS and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone
PubChem CID5211099
Molecular FormulaC29H21N3OS
Molecular Weight459.57 g/mol
Exact Mass459.14
IUPAC Name2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone
SMILESO=C(Cc1c(C(c2ccccc2)n2nnc3ccccc32)sc2ccccc12)c1ccccc1
InChIInChI=1S/C29H21N3OS/c33-26(20-11-3-1-4-12-20)19-23-22-15-7-10-18-27(22)34-29(23)28(21-13-5-2-6-14-21)32-25-17-9-8-16-24(25)30-31-32/h1-18,28H,19H2
InChIKeyKFZSJLPEJMLOPB-UHFFFAOYSA-N
XLogP6.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone?
The IUPAC name of 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone (CID 5211099) is 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone is O=C(Cc1c(C(c2ccccc2)n2nnc3ccccc32)sc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone?
The InChIKey is KFZSJLPEJMLOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3OS/c33-26(20-11-3-1-4-12-20)19-23-22-15-7-10-18-27(22)34-29(23)28(21-13-5-2-6-14-21)32-25-17-9-8-16-24(25)30-31-32/h1-18,28H,19H2.
What are the key properties of 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone?
2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone has a molecular weight of 459.57 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone is sourced from PubChem (CID 5211099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).