1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one

C34H31F2N3O4S2 — CID 169133956

IUPAC1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4cccc(C(C)(C)O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C34H31F2N3O4S2/c1-5-27(40)39-11-9-24-26(18-39)45-33(37-24)31-29(28-23(36)16-21(35)17-25(28)43-13-12-42-4)32-22(10-14-44-32)30(38-31)19-7-6-8-20(15-19)34(2,3)41/h5-8,10,14-17,41H,1,9,11-13,18H2,2-4H3
InChIKeyCMALKFGDIINXLG-UHFFFAOYSA-N
MW647.77 g/mol
LogP7.36
Rot. Bonds9

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 169133956) has the molecular formula C34H31F2N3O4S2 and a molecular weight of 647.77 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID169133956
Molecular FormulaC34H31F2N3O4S2
Molecular Weight647.77 g/mol
Exact Mass647.17
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4cccc(C(C)(C)O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C34H31F2N3O4S2/c1-5-27(40)39-11-9-24-26(18-39)45-33(37-24)31-29(28-23(36)16-21(35)17-25(28)43-13-12-42-4)32-22(10-14-44-32)30(38-31)19-7-6-8-20(15-19)34(2,3)41/h5-8,10,14-17,41H,1,9,11-13,18H2,2-4H3
InChIKeyCMALKFGDIINXLG-UHFFFAOYSA-N
XLogP7.36
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (CID 169133956) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2nc(-c3nc(-c4cccc(C(C)(C)O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is CMALKFGDIINXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O4S2/c1-5-27(40)39-11-9-24-26(18-39)45-33(37-24)31-29(28-23(36)16-21(35)17-25(28)43-13-12-42-4)32-22(10-14-44-32)30(38-31)19-7-6-8-20(15-19)34(2,3)41/h5-8,10,14-17,41H,1,9,11-13,18H2,2-4H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 647.77 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169133956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).