methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate

C32H34FN3O6S — CID 58207693

About methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate

methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate (PubChem CID 58207693) has the molecular formula C32H34FN3O6S and a molecular weight of 607.70 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate
• PubChem CID: 58207693
• Molecular Formula: C32H34FN3O6S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.22
• IUPAC Name: methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate
• SMILES: CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)OC)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H34FN3O6S/c1-6-13-36(31(39)42-32(2,3)4)19-21-7-9-24(35-18-21)28-17-25-30(43-28)27(11-12-34-25)41-26-10-8-20(15-23(26)33)14-22(37)16-29(38)40-5/h7-12,15,17-18H,6,13-14,16,19H2,1-5H3
• InChIKey: RBNCTFNSDUYXLN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 107.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

The IUPAC name of methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate (CID 58207693) is methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate.

What is the SMILES notation for methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

The canonical SMILES for methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)OC)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

The InChIKey is RBNCTFNSDUYXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O6S/c1-6-13-36(31(39)42-32(2,3)4)19-21-7-9-24(35-18-21)28-17-25-30(43-28)27(11-12-34-25)41-26-10-8-20(15-23(26)33)14-22(37)16-29(38)40-5/h7-12,15,17-18H,6,13-14,16,19H2,1-5H3.

What are the key properties of methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate has a molecular weight of 607.70 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate is sourced from PubChem (CID 58207693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).