ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate

C23H29NO2S — CID 22990225

About ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate

ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate (PubChem CID 22990225) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate
• PubChem CID: 22990225
• Molecular Formula: C23H29NO2S
• Molecular Weight: 383.56 g/mol
• Exact Mass: 383.19
• IUPAC Name: ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(/C=C(\C)c2cc3c(s2)C(C)(C)CCC3(C)C)nc1
• InChI: InChI=1S/C23H29NO2S/c1-7-26-21(25)16-8-9-17(24-14-16)12-15(2)19-13-18-20(27-19)23(5,6)11-10-22(18,3)4/h8-9,12-14H,7,10-11H2,1-6H3/b15-12+
• InChIKey: ARSUMOKKCNUJOK-NTCAYCPXSA-N
• XLogP: 6.23
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate (CID 22990225) is ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(/C=C(\C)c2cc3c(s2)C(C)(C)CCC3(C)C)nc1.

What is the InChIKey of ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate?

The InChIKey is ARSUMOKKCNUJOK-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-7-26-21(25)16-8-9-17(24-14-16)12-15(2)19-13-18-20(27-19)23(5,6)11-10-22(18,3)4/h8-9,12-14H,7,10-11H2,1-6H3/b15-12+.

What are the key properties of ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate?

ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate has a molecular weight of 383.56 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 22990225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).