benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H23NO3S — CID 68566325

About benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 68566325) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 68566325
• Molecular Formula: C26H23NO3S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.14
• IUPAC Name: benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cc3ccccc3s2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C26H23NO3S/c1-16-23(26(29)30-15-17-8-3-2-4-9-17)25(24-19(27-16)11-7-12-20(24)28)22-14-18-10-5-6-13-21(18)31-22/h2-6,8-10,13-14,25,27H,7,11-12,15H2,1H3
• InChIKey: XXMCXFMQGLUTDQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 68566325) is benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cc3ccccc3s2)C2=C(CCCC2=O)N1.

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

The InChIKey is XXMCXFMQGLUTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-16-23(26(29)30-15-17-8-3-2-4-9-17)25(24-19(27-16)11-7-12-20(24)28)22-14-18-10-5-6-13-21(18)31-22/h2-6,8-10,13-14,25,27H,7,11-12,15H2,1H3.

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

benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 68566325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).