3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine

C35H27N3OS — CID 22260815

IUPAC3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine
SMILESCOc1c(N)ccc2c1c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H27N3OS/c1-39-34-28(36)21-22-29-32(34)33(31-23-24-13-11-12-20-30(24)40-31)37-38(29)35(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-23H,36H2,1H3
InChIKeySACUQQUAYJVQQV-UHFFFAOYSA-N
MW537.69 g/mol
LogP8.35
Rot. Bonds6

About 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine

3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine (PubChem CID 22260815) has the molecular formula C35H27N3OS and a molecular weight of 537.69 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine
PubChem CID22260815
Molecular FormulaC35H27N3OS
Molecular Weight537.69 g/mol
Exact Mass537.19
IUPAC Name3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine
SMILESCOc1c(N)ccc2c1c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H27N3OS/c1-39-34-28(36)21-22-29-32(34)33(31-23-24-13-11-12-20-30(24)40-31)37-38(29)35(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-23H,36H2,1H3
InChIKeySACUQQUAYJVQQV-UHFFFAOYSA-N
XLogP8.35
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine (CID 22260815) is 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine is COc1c(N)ccc2c1c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine?
The InChIKey is SACUQQUAYJVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3OS/c1-39-34-28(36)21-22-29-32(34)33(31-23-24-13-11-12-20-30(24)40-31)37-38(29)35(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-23H,36H2,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine?
3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine has a molecular weight of 537.69 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-methoxy-1-tritylindazol-5-amine is sourced from PubChem (CID 22260815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).