methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid

C55H68N6O6S3 — CID 158378227

About methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid

methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 158378227) has the molecular formula C55H68N6O6S3 and a molecular weight of 1005.39 g/mol. Its IUPAC name is methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
• PubChem CID: 158378227
• Molecular Formula: C55H68N6O6S3
• Molecular Weight: 1005.39 g/mol
• Exact Mass: 1004.44
• IUPAC Name: methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
• SMILES: COC(=O)c1ccc(N(C)c2sc3c(c2C)C(C)(C)CCC3)nc1.COC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3)nc1.Cc1c(N(C)c2ccc(C(=O)O)cn2)sc2c1C(C)(C)CCC2
• InChI: InChI=1S/C19H24N2O2S.2C18H22N2O2S/c1-12-16-14(7-6-10-19(16,2)3)24-17(12)21(4)15-9-8-13(11-20-15)18(22)23-5;1-11-15-13(6-5-9-18(15,2)3)23-16(11)20-14-8-7-12(10-19-14)17(21)22-4;1-11-15-13(6-5-9-18(15,2)3)23-16(11)20(4)14-8-7-12(10-19-14)17(21)22/h8-9,11H,6-7,10H2,1-5H3;7-8,10H,5-6,9H2,1-4H3,(H,19,20);7-8,10H,5-6,9H2,1-4H3,(H,21,22)
• InChIKey: GVLUAQSRZLJEEO-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 147.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.39
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?

The IUPAC name of methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid (CID 158378227) is methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid.

What is the SMILES notation for methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?

The canonical SMILES for methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid is COC(=O)c1ccc(N(C)c2sc3c(c2C)C(C)(C)CCC3)nc1.COC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3)nc1.Cc1c(N(C)c2ccc(C(=O)O)cn2)sc2c1C(C)(C)CCC2.

What is the InChIKey of methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?

The InChIKey is GVLUAQSRZLJEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.2C18H22N2O2S/c1-12-16-14(7-6-10-19(16,2)3)24-17(12)21(4)15-9-8-13(11-20-15)18(22)23-5;1-11-15-13(6-5-9-18(15,2)3)23-16(11)20-14-8-7-12(10-19-14)17(21)22-4;1-11-15-13(6-5-9-18(15,2)3)23-16(11)20(4)14-8-7-12(10-19-14)17(21)22/h8-9,11H,6-7,10H2,1-5H3;7-8,10H,5-6,9H2,1-4H3,(H,19,20);7-8,10H,5-6,9H2,1-4H3,(H,21,22).

What are the key properties of methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?

methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 1005.39 g/mol, XLogP of 13.75, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate;6-[methyl-(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158378227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).