methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate

C22H27NO2S — CID 118238579

About methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate

methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate (PubChem CID 118238579) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate
• PubChem CID: 118238579
• Molecular Formula: C22H27NO2S
• Molecular Weight: 369.53 g/mol
• Exact Mass: 369.18
• IUPAC Name: methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate
• SMILES: C=C(c1ccc(C(=O)OC)cn1)c1sc2c(c1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C22H27NO2S/c1-13(16-9-8-15(12-23-16)20(24)25-7)18-14(2)17-19(26-18)22(5,6)11-10-21(17,3)4/h8-9,12H,1,10-11H2,2-7H3
• InChIKey: MCNNYQWRUMPCEC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate (CID 118238579) is methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate is C=C(c1ccc(C(=O)OC)cn1)c1sc2c(c1C)C(C)(C)CCC2(C)C.

What is the InChIKey of methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate?

The InChIKey is MCNNYQWRUMPCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-13(16-9-8-15(12-23-16)20(24)25-7)18-14(2)17-19(26-18)22(5,6)11-10-21(17,3)4/h8-9,12H,1,10-11H2,2-7H3.

What are the key properties of methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate?

methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate has a molecular weight of 369.53 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 118238579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).