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

C28H30FN3O2S — CID 58207750

IUPAC1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)nc1
InChIInChI=1S/C28H30FN3O2S/c1-4-10-30-16-20-5-7-23(32-17-20)27-15-24-28(35-27)26(9-11-31-24)34-25-8-6-19(14-22(25)29)13-21(33)12-18(2)3/h5-9,11,14-15,17-18,30H,4,10,12-13,16H2,1-3H3
InChIKeyRZYUCQZJNNUWJW-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.95
Rot. Bonds11

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

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (PubChem CID 58207750) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
PubChem CID58207750
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)nc1
InChIInChI=1S/C28H30FN3O2S/c1-4-10-30-16-20-5-7-23(32-17-20)27-15-24-28(35-27)26(9-11-31-24)34-25-8-6-19(14-22(25)29)13-21(33)12-18(2)3/h5-9,11,14-15,17-18,30H,4,10,12-13,16H2,1-3H3
InChIKeyRZYUCQZJNNUWJW-UHFFFAOYSA-N
XLogP6.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-4-methylpentan-2-one?
The IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (CID 58207750) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)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]-4-methylpentan-2-one?
The InChIKey is RZYUCQZJNNUWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c1-4-10-30-16-20-5-7-23(32-17-20)27-15-24-28(35-27)26(9-11-31-24)34-25-8-6-19(14-22(25)29)13-21(33)12-18(2)3/h5-9,11,14-15,17-18,30H,4,10,12-13,16H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one has a molecular weight of 491.63 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-methylpentan-2-one is sourced from PubChem (CID 58207750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).