2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate

C49H49N5O8S2 — CID 87373842

About 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate

2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 87373842) has the molecular formula C49H49N5O8S2 and a molecular weight of 900.09 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate
• PubChem CID: 87373842
• Molecular Formula: C49H49N5O8S2
• Molecular Weight: 900.09 g/mol
• Exact Mass: 899.30
• IUPAC Name: 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate
• SMILES: COC(=O)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1.COc1cccc(NC(=O)C2c3ccccc3C(=O)N(CCN(C)C)C2c2cccs2)c1
• InChI: InChI=1S/C25H27N3O3S.C24H22N2O5S/c1-27(2)13-14-28-23(21-12-7-15-32-21)22(19-10-4-5-11-20(19)25(28)30)24(29)26-17-8-6-9-18(16-17)31-3;1-30-16-8-5-7-15(13-16)25-23(28)21-17-9-3-4-10-18(17)24(29)26(14-20(27)31-2)22(21)19-11-6-12-32-19/h4-12,15-16,22-23H,13-14H2,1-3H3,(H,26,29);3-13,21-22H,14H2,1-2H3,(H,25,28)
• InChIKey: BJETZTLEOLSIHV-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 146.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.09
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate?

The IUPAC name of 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate (CID 87373842) is 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate?

The canonical SMILES for 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate is COC(=O)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1.COc1cccc(NC(=O)C2c3ccccc3C(=O)N(CCN(C)C)C2c2cccs2)c1.

What is the InChIKey of 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate?

The InChIKey is BJETZTLEOLSIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.C24H22N2O5S/c1-27(2)13-14-28-23(21-12-7-15-32-21)22(19-10-4-5-11-20(19)25(28)30)24(29)26-17-8-6-9-18(16-17)31-3;1-30-16-8-5-7-15(13-16)25-23(28)21-17-9-3-4-10-18(17)24(29)26(14-20(27)31-2)22(21)19-11-6-12-32-19/h4-12,15-16,22-23H,13-14H2,1-3H3,(H,26,29);3-13,21-22H,14H2,1-2H3,(H,25,28).

What are the key properties of 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate?

2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 900.09 g/mol, XLogP of 8.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 87373842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).