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

C29H30FN3O3S — CID 58207668

IUPAC1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C[C@@H]5CCOC5)cc4F)c3s2)nc1
InChIInChI=1S/C29H30FN3O3S/c1-2-9-31-16-21-3-5-24(33-17-21)28-15-25-29(37-28)27(7-10-32-25)36-26-6-4-19(14-23(26)30)12-22(34)13-20-8-11-35-18-20/h3-7,10,14-15,17,20,31H,2,8-9,11-13,16,18H2,1H3/t20-/m0/s1
InChIKeyATHZDQLGHSJUAN-FQEVSTJZSA-N
MW519.64 g/mol
LogP6.33
Rot. Bonds11

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

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one (PubChem CID 58207668) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one
PubChem CID58207668
Molecular FormulaC29H30FN3O3S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C[C@@H]5CCOC5)cc4F)c3s2)nc1
InChIInChI=1S/C29H30FN3O3S/c1-2-9-31-16-21-3-5-24(33-17-21)28-15-25-29(37-28)27(7-10-32-25)36-26-6-4-19(14-23(26)30)12-22(34)13-20-8-11-35-18-20/h3-7,10,14-15,17,20,31H,2,8-9,11-13,16,18H2,1H3/t20-/m0/s1
InChIKeyATHZDQLGHSJUAN-FQEVSTJZSA-N
XLogP6.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-3-[(3S)-oxolan-3-yl]propan-2-one?
The IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one (CID 58207668) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-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]-3-[(3S)-oxolan-3-yl]propan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C[C@@H]5CCOC5)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]-3-[(3S)-oxolan-3-yl]propan-2-one?
The InChIKey is ATHZDQLGHSJUAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-2-9-31-16-21-3-5-24(33-17-21)28-15-25-29(37-28)27(7-10-32-25)36-26-6-4-19(14-23(26)30)12-22(34)13-20-8-11-35-18-20/h3-7,10,14-15,17,20,31H,2,8-9,11-13,16,18H2,1H3/t20-/m0/s1.
What are the key properties of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one?
1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one has a molecular weight of 519.64 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-[(3S)-oxolan-3-yl]propan-2-one is sourced from PubChem (CID 58207668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).