(E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

C27H24N2O5S — CID 18794440

About (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid

(E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18794440) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
• PubChem CID: 18794440
• Molecular Formula: C27H24N2O5S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.14
• IUPAC Name: (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
• SMILES: COc1cc2sc(/C=C(/C(=O)O)c3ccncc3)c(Oc3ccc4c(c3)CCCN4)c2cc1OC
• InChI: InChI=1S/C27H24N2O5S/c1-32-22-13-20-24(15-23(22)33-2)35-25(14-19(27(30)31)16-7-10-28-11-8-16)26(20)34-18-5-6-21-17(12-18)4-3-9-29-21/h5-8,10-15,29H,3-4,9H2,1-2H3,(H,30,31)/b19-14+
• InChIKey: SCPWYGQVHZYIIU-XMHGGMMESA-N
• XLogP: 6.09
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

The IUPAC name of (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18794440) is (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

The canonical SMILES for (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is COc1cc2sc(/C=C(/C(=O)O)c3ccncc3)c(Oc3ccc4c(c3)CCCN4)c2cc1OC.

What is the InChIKey of (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

The InChIKey is SCPWYGQVHZYIIU-XMHGGMMESA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-32-22-13-20-24(15-23(22)33-2)35-25(14-19(27(30)31)16-7-10-28-11-8-16)26(20)34-18-5-6-21-17(12-18)4-3-9-29-21/h5-8,10-15,29H,3-4,9H2,1-2H3,(H,30,31)/b19-14+.

What are the key properties of (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?

(E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 488.57 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18794440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).