ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate

C38H47FN3O7PS — CID 58474820

About ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate

ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate (PubChem CID 58474820) has the molecular formula C38H47FN3O7PS and a molecular weight of 739.85 g/mol. Its IUPAC name is ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate
• PubChem CID: 58474820
• Molecular Formula: C38H47FN3O7PS
• Molecular Weight: 739.85 g/mol
• Exact Mass: 739.29
• IUPAC Name: ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate
• SMILES: CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C38H47FN3O7PS/c1-8-17-42(35(44)24-46-50(45,48-37(2,3)4)49-38(5,6)7)23-27-11-13-30(41-22-27)34-21-31-36(51-34)33(15-16-40-31)47-32-14-12-26(20-29(32)39)19-28(43)18-25-9-10-25/h11-16,20-22,25H,8-10,17-19,23-24H2,1-7H3
• InChIKey: AXTXHTSOOZJRMW-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 117.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.85
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate?

The IUPAC name of ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate (CID 58474820) is ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate.

What is the SMILES notation for ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate?

The canonical SMILES for ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C.

What is the InChIKey of ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate?

The InChIKey is AXTXHTSOOZJRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN3O7PS/c1-8-17-42(35(44)24-46-50(45,48-37(2,3)4)49-38(5,6)7)23-27-11-13-30(41-22-27)34-21-31-36(51-34)33(15-16-40-31)47-32-14-12-26(20-29(32)39)19-28(43)18-25-9-10-25/h11-16,20-22,25H,8-10,17-19,23-24H2,1-7H3.

What are the key properties of ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate?

ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate has a molecular weight of 739.85 g/mol, XLogP of 9.69, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl] phosphate is sourced from PubChem (CID 58474820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).