1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one

C31H32N4O3S — CID 153266144

About 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one

1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one (PubChem CID 153266144) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one
• PubChem CID: 153266144
• Molecular Formula: C31H32N4O3S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5=NCC(C)=C5)c(OC)c4)c3s2)nc1
• InChI: InChI=1S/C31H32N4O3S/c1-4-10-32-18-21-5-8-26(35-19-21)30-16-27-31(39-30)28(9-11-33-27)38-25-7-6-22(29(15-25)37-3)13-24(36)14-23-12-20(2)17-34-23/h5-9,11-12,15-16,19,32H,4,10,13-14,17-18H2,1-3H3
• InChIKey: WWFCKUZPEUPZHP-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one?

The IUPAC name of 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one (CID 153266144) is 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one.

What is the SMILES notation for 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one?

The canonical SMILES for 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5=NCC(C)=C5)c(OC)c4)c3s2)nc1.

What is the InChIKey of 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one?

The InChIKey is WWFCKUZPEUPZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-4-10-32-18-21-5-8-26(35-19-21)30-16-27-31(39-30)28(9-11-33-27)38-25-7-6-22(29(15-25)37-3)13-24(36)14-23-12-20(2)17-34-23/h5-9,11-12,15-16,19,32H,4,10,13-14,17-18H2,1-3H3.

What are the key properties of 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one?

1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one has a molecular weight of 540.69 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methyl-2H-pyrrol-5-yl)propan-2-one is sourced from PubChem (CID 153266144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).