2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate

C61H62N6O6S2 — CID 160778166

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 160778166) has the molecular formula C61H62N6O6S2 and a molecular weight of 1039.34 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
• PubChem CID: 160778166
• Molecular Formula: C61H62N6O6S2
• Molecular Weight: 1039.34 g/mol
• Exact Mass: 1038.42
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
• InChI: InChI=1S/C33H35N3O4S.C28H27N3O2S/c1-33(2,3)40-32(38)35-26-10-8-23(30-5-4-16-41-30)17-24(26)19-29(37)27-18-22-9-11-28(36-12-14-39-15-13-36)31(21-6-7-21)25(22)20-34-27;29-23-7-5-20(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/h4-5,8-11,16-18,20-21H,6-7,12-15,19H2,1-3H3,(H,35,38);1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2
• InChIKey: SAFNGYNSRTZEJA-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.34
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate (CID 160778166) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.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;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

The InChIKey is SAFNGYNSRTZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S.C28H27N3O2S/c1-33(2,3)40-32(38)35-26-10-8-23(30-5-4-16-41-30)17-24(26)19-29(37)27-18-22-9-11-28(36-12-14-39-15-13-36)31(21-6-7-21)25(22)20-34-27;29-23-7-5-20(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/h4-5,8-11,16-18,20-21H,6-7,12-15,19H2,1-3H3,(H,35,38);1-2,5-8,13-15,17-18H,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;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 1039.34 g/mol, XLogP of 13.13, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 160778166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).