oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H29NO4S2 — CID 2916866

About oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2916866) has the molecular formula C26H29NO4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2916866
• Molecular Formula: C26H29NO4S2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.15
• IUPAC Name: oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCc1ccc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)s1
• InChI: InChI=1S/C26H29NO4S2/c1-3-18-8-9-22(33-18)25-23(26(29)31-14-17-6-4-10-30-17)15(2)27-19-12-16(13-20(28)24(19)25)21-7-5-11-32-21/h5,7-9,11,16-17,25,27H,3-4,6,10,12-14H2,1-2H3
• InChIKey: VJBUUUDBNPBKAF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2916866) is oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCc1ccc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)s1.

What is the InChIKey of oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is VJBUUUDBNPBKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S2/c1-3-18-8-9-22(33-18)25-23(26(29)31-14-17-6-4-10-30-17)15(2)27-19-12-16(13-20(28)24(19)25)21-7-5-11-32-21/h5,7-9,11,16-17,25,27H,3-4,6,10,12-14H2,1-2H3.

What are the key properties of oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 483.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2916866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).