2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone

C28H27N3O2S — CID 147462135

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone
SMILESNc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
InChIInChI=1S/C28H27N3O2S/c29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24/h1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2
InChIKeyFACXXSNSILZNRT-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.68
Rot. Bonds6

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone (PubChem CID 147462135) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone
PubChem CID147462135
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone
SMILESNc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
InChIInChI=1S/C28H27N3O2S/c29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24/h1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2
InChIKeyFACXXSNSILZNRT-UHFFFAOYSA-N
XLogP5.68
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone (CID 147462135) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone is Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone?
The InChIKey is FACXXSNSILZNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24/h1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone has a molecular weight of 469.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone is sourced from PubChem (CID 147462135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).