2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol

C33H32F2N4O4S2 — CID 170099511

IUPAC2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol
SMILESC=CC(O)N1CCc2nc(-c3nc(-c4ccc(C(C)(C)O)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C33H32F2N4O4S2/c1-5-26(40)39-10-8-22-24(17-39)45-32(37-22)30-28(27-21(35)14-19(34)15-23(27)43-12-11-42-4)31-20(9-13-44-31)29(38-30)18-6-7-25(36-16-18)33(2,3)41/h5-7,9,13-16,26,40-41H,1,8,10-12,17H2,2-4H3
InChIKeyJJWLWGOGEHNPDD-UHFFFAOYSA-N
MW650.77 g/mol
LogP6.54
Rot. Bonds10

About 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol

2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 170099511) has the molecular formula C33H32F2N4O4S2 and a molecular weight of 650.77 g/mol. Its IUPAC name is 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol
PubChem CID170099511
Molecular FormulaC33H32F2N4O4S2
Molecular Weight650.77 g/mol
Exact Mass650.18
IUPAC Name2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol
SMILESC=CC(O)N1CCc2nc(-c3nc(-c4ccc(C(C)(C)O)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C33H32F2N4O4S2/c1-5-26(40)39-10-8-22-24(17-39)45-32(37-22)30-28(27-21(35)14-19(34)15-23(27)43-12-11-42-4)31-20(9-13-44-31)29(38-30)18-6-7-25(36-16-18)33(2,3)41/h5-7,9,13-16,26,40-41H,1,8,10-12,17H2,2-4H3
InChIKeyJJWLWGOGEHNPDD-UHFFFAOYSA-N
XLogP6.54
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol (CID 170099511) is 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol is C=CC(O)N1CCc2nc(-c3nc(-c4ccc(C(C)(C)O)nc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1.
What is the InChIKey of 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is JJWLWGOGEHNPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O4S2/c1-5-26(40)39-10-8-22-24(17-39)45-32(37-22)30-28(27-21(35)14-19(34)15-23(27)43-12-11-42-4)31-20(9-13-44-31)29(38-30)18-6-7-25(36-16-18)33(2,3)41/h5-7,9,13-16,26,40-41H,1,8,10-12,17H2,2-4H3.
What are the key properties of 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 650.77 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-(1-hydroxyprop-2-enyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 170099511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).