3-[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-enal

C23H17ClFN3O3S — CID 174055557

IUPAC3-[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-enal
SMILESCOc1cc(F)ccc1-c1c(-c2nc3c(o2)CCN(C=CC=O)C3)nc(Cl)c2ccsc12
InChIInChI=1S/C23H17ClFN3O3S/c1-30-18-11-13(25)3-4-14(18)19-20(27-22(24)15-6-10-32-21(15)19)23-26-16-12-28(7-2-9-29)8-5-17(16)31-23/h2-4,6-7,9-11H,5,8,12H2,1H3
InChIKeyAAXVMBUYAZLMRC-UHFFFAOYSA-N
MW469.93 g/mol
LogP5.49
Rot. Bonds5

About 3-[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-enal

3-[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-enal (PubChem CID 174055557) has the molecular formula C23H17ClFN3O3S and a molecular weight of 469.93 g/mol. Its IUPAC name is 3-[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-enal.

Molecular Properties

Compound Name3-[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-enal
PubChem CID174055557
Molecular FormulaC23H17ClFN3O3S
Molecular Weight469.93 g/mol
Exact Mass469.07
IUPAC Name3-[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-enal
SMILESCOc1cc(F)ccc1-c1c(-c2nc3c(o2)CCN(C=CC=O)C3)nc(Cl)c2ccsc12
InChIInChI=1S/C23H17ClFN3O3S/c1-30-18-11-13(25)3-4-14(18)19-20(27-22(24)15-6-10-32-21(15)19)23-26-16-12-28(7-2-9-29)8-5-17(16)31-23/h2-4,6-7,9-11H,5,8,12H2,1H3
InChIKeyAAXVMBUYAZLMRC-UHFFFAOYSA-N
XLogP5.49
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[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-enal?
The IUPAC name of 3-[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-enal (CID 174055557) is 3-[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-enal.
What is the SMILES notation for 3-[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-enal?
The canonical SMILES for 3-[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-enal is COc1cc(F)ccc1-c1c(-c2nc3c(o2)CCN(C=CC=O)C3)nc(Cl)c2ccsc12.
What is the InChIKey of 3-[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-enal?
The InChIKey is AAXVMBUYAZLMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3S/c1-30-18-11-13(25)3-4-14(18)19-20(27-22(24)15-6-10-32-21(15)19)23-26-16-12-28(7-2-9-29)8-5-17(16)31-23/h2-4,6-7,9-11H,5,8,12H2,1H3.
What are the key properties of 3-[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-enal?
3-[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-enal has a molecular weight of 469.93 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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-enal is sourced from PubChem (CID 174055557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).