2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole

C27H19N3OS — CID 135057867

IUPAC2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole
SMILESc1ccc(COc2ccc3c(c2)cc(-c2cc4ccccc4s2)n3-c2ncccn2)cc1
InChIInChI=1S/C27H19N3OS/c1-2-7-19(8-3-1)18-31-22-11-12-23-21(15-22)16-24(30(23)27-28-13-6-14-29-27)26-17-20-9-4-5-10-25(20)32-26/h1-17H,18H2
InChIKeyAYQOILGGCTXFBL-UHFFFAOYSA-N
MW433.54 g/mol
LogP6.88
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole

2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole (PubChem CID 135057867) has the molecular formula C27H19N3OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole
PubChem CID135057867
Molecular FormulaC27H19N3OS
Molecular Weight433.54 g/mol
Exact Mass433.12
IUPAC Name2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole
SMILESc1ccc(COc2ccc3c(c2)cc(-c2cc4ccccc4s2)n3-c2ncccn2)cc1
InChIInChI=1S/C27H19N3OS/c1-2-7-19(8-3-1)18-31-22-11-12-23-21(15-22)16-24(30(23)27-28-13-6-14-29-27)26-17-20-9-4-5-10-25(20)32-26/h1-17H,18H2
InChIKeyAYQOILGGCTXFBL-UHFFFAOYSA-N
XLogP6.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole?
The IUPAC name of 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole (CID 135057867) is 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole is c1ccc(COc2ccc3c(c2)cc(-c2cc4ccccc4s2)n3-c2ncccn2)cc1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole?
The InChIKey is AYQOILGGCTXFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3OS/c1-2-7-19(8-3-1)18-31-22-11-12-23-21(15-22)16-24(30(23)27-28-13-6-14-29-27)26-17-20-9-4-5-10-25(20)32-26/h1-17H,18H2.
What are the key properties of 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole?
2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole has a molecular weight of 433.54 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-5-phenylmethoxy-1-pyrimidin-2-ylindole is sourced from PubChem (CID 135057867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).