Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid

C₇₅H₇₇F₂N₅O₁₈S₂ — CID 161321280

About Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid

Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid (PubChem CID 161321280) has the molecular formula C₇₅H₇₇F₂N₅O₁₈S₂ and a molecular weight of 1438.59 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid
• PubChem CID: 161321280
• Molecular Formula: C₇₅H₇₇F₂N₅O₁₈S₂
• Molecular Weight: 1438.59 g/mol
• Exact Mass: 1437.47
• IUPAC Name: tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid
• SMILES: CNCC(=O)c1ccc(OC)c(OC)c1.COc1ccc(C(=O)CN(C)C(=O)OC(C)(C)C)cc1OC.COc1ccc(C(=O)CN(C)C(=O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.O=C(O)c1cccc(-c2csc3c(F)cccc23)n1
• InChI: InChI=1S/C25H21FN2O4S.C16H23NO5.C14H8FNO2S.C11H15NO3.C9H10O4/c1-28(13-21(29)15-10-11-22(31-2)23(12-15)32-3)25(30)20-9-5-8-19(27-20)17-14-33-24-16(17)6-4-7-18(24)26;1-16(2,3)22-15(19)17(4)10-12(18)11-7-8-13(20-5)14(9-11)21-6;15-10-4-1-3-8-9(7-19-13(8)10)11-5-2-6-12(16-11)14(17)18;1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3;1-12-7-4-3-6(9(10)11)5-8(7)13-2/h4-12,14H,13H2,1-3H3;7-9H,10H2,1-6H3;1-7H,(H,17,18);4-6,12H,7H2,1-3H3;3-5H,1-2H3,(H,10,11)
• InChIKey: VKEGPWNEGDSFJI-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 287.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.59
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid?

The IUPAC name of Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid (CID 161321280) is tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid.

What is the SMILES notation for Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid?

The canonical SMILES for Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid is CNCC(=O)c1ccc(OC)c(OC)c1.COc1ccc(C(=O)CN(C)C(=O)OC(C)(C)C)cc1OC.COc1ccc(C(=O)CN(C)C(=O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.O=C(O)c1cccc(-c2csc3c(F)cccc23)n1.

What is the InChIKey of Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid?

The InChIKey is VKEGPWNEGDSFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S.C16H23NO5.C14H8FNO2S.C11H15NO3.C9H10O4/c1-28(13-21(29)15-10-11-22(31-2)23(12-15)32-3)25(30)20-9-5-8-19(27-20)17-14-33-24-16(17)6-4-7-18(24)26;1-16(2,3)22-15(19)17(4)10-12(18)11-7-8-13(20-5)14(9-11)21-6;15-10-4-1-3-8-9(7-19-13(8)10)11-5-2-6-12(16-11)14(17)18;1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3;1-12-7-4-3-6(9(10)11)5-8(7)13-2/h4-12,14H,13H2,1-3H3;7-9H,10H2,1-6H3;1-7H,(H,17,18);4-6,12H,7H2,1-3H3;3-5H,1-2H3,(H,10,11).

What are the key properties of Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid?

Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid has a molecular weight of 1438.59 g/mol, XLogP of 14.14, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanone;N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-(7-fluoro-1-benzothiophen-3-yl)-N-methylpyridine-2-carboxamide;6-(7-fluoro-1-benzothiophen-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 161321280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161321280 — identifiers, structure, computed properties (public domain)

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