1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one

C23H17ClFN3O3S — CID 169136543

IUPAC1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2oc(-c3nc(Cl)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1
InChIInChI=1S/C23H17ClFN3O3S/c1-3-18(29)28-8-6-16-15(11-28)26-23(31-16)20-19(13-5-4-12(25)10-17(13)30-2)21-14(7-9-32-21)22(24)27-20/h3-5,7,9-10H,1,6,8,11H2,2H3
InChIKeyVRAIUPCIZTYCAV-UHFFFAOYSA-N
MW469.93 g/mol
LogP5.49
Rot. Bonds4

About 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one

1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 169136543) has the molecular formula C23H17ClFN3O3S and a molecular weight of 469.93 g/mol. Its IUPAC name is 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID169136543
Molecular FormulaC23H17ClFN3O3S
Molecular Weight469.93 g/mol
Exact Mass469.07
IUPAC Name1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2oc(-c3nc(Cl)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1
InChIInChI=1S/C23H17ClFN3O3S/c1-3-18(29)28-8-6-16-15(11-28)26-23(31-16)20-19(13-5-4-12(25)10-17(13)30-2)21-14(7-9-32-21)22(24)27-20/h3-5,7,9-10H,1,6,8,11H2,2H3
InChIKeyVRAIUPCIZTYCAV-UHFFFAOYSA-N
XLogP5.49
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (CID 169136543) is 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2oc(-c3nc(Cl)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1.
What is the InChIKey of 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is VRAIUPCIZTYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3S/c1-3-18(29)28-8-6-16-15(11-28)26-23(31-16)20-19(13-5-4-12(25)10-17(13)30-2)21-14(7-9-32-21)22(24)27-20/h3-5,7,9-10H,1,6,8,11H2,2H3.
What are the key properties of 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 469.93 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169136543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).