cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H27NO4S — CID 1073429

About cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1073429) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1073429
• Molecular Formula: C26H27NO4S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.17
• IUPAC Name: cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C26H27NO4S/c1-15-23(26(30)31-19-8-2-3-9-19)24(16-6-4-7-18(28)12-16)25-20(27-15)13-17(14-21(25)29)22-10-5-11-32-22/h4-7,10-12,17,19,24,27-28H,2-3,8-9,13-14H2,1H3/t17-,24+/m0/s1
• InChIKey: CTKAJFWUYWTFMS-BXKMTCNYSA-N
• XLogP: 5.30
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1073429) is cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1.

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

The InChIKey is CTKAJFWUYWTFMS-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-15-23(26(30)31-19-8-2-3-9-19)24(16-6-4-7-18(28)12-16)25-20(27-15)13-17(14-21(25)29)22-10-5-11-32-22/h4-7,10-12,17,19,24,27-28H,2-3,8-9,13-14H2,1H3/t17-,24+/m0/s1.

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

cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1073429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).