1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione

C34H32FN3O5S2 — CID 58207630

IUPAC1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1
InChIInChI=1S/C34H32FN3O5S2/c1-3-12-36-20-24-7-9-29(38-21-24)33-19-30-34(44-33)32(11-13-37-30)43-31-10-8-23(17-28(31)35)15-26(40)18-25(39)14-22-5-4-6-27(16-22)45(2,41)42/h4-11,13,16-17,19,21,36H,3,12,14-15,18,20H2,1-2H3
InChIKeyQZGYOEAKPDOJOY-UHFFFAOYSA-N
MW645.78 g/mol
LogP6.51
Rot. Bonds14

About 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione (PubChem CID 58207630) has the molecular formula C34H32FN3O5S2 and a molecular weight of 645.78 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione
PubChem CID58207630
Molecular FormulaC34H32FN3O5S2
Molecular Weight645.78 g/mol
Exact Mass645.18
IUPAC Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1
InChIInChI=1S/C34H32FN3O5S2/c1-3-12-36-20-24-7-9-29(38-21-24)33-19-30-34(44-33)32(11-13-37-30)43-31-10-8-23(17-28(31)35)15-26(40)18-25(39)14-22-5-4-6-27(16-22)45(2,41)42/h4-11,13,16-17,19,21,36H,3,12,14-15,18,20H2,1-2H3
InChIKeyQZGYOEAKPDOJOY-UHFFFAOYSA-N
XLogP6.51
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione?
The IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione (CID 58207630) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione.
What is the SMILES notation for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione?
The canonical SMILES for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1.
What is the InChIKey of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione?
The InChIKey is QZGYOEAKPDOJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O5S2/c1-3-12-36-20-24-7-9-29(38-21-24)33-19-30-34(44-33)32(11-13-37-30)43-31-10-8-23(17-28(31)35)15-26(40)18-25(39)14-22-5-4-6-27(16-22)45(2,41)42/h4-11,13,16-17,19,21,36H,3,12,14-15,18,20H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione?
1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione has a molecular weight of 645.78 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione is sourced from PubChem (CID 58207630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).