1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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

C34H32F2N4O3S2 — CID 169134448

IUPAC1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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(-c4ccc(C(C)(C)N)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C34H32F2N4O3S2/c1-5-27(41)40-12-10-24-26(18-40)45-33(38-24)31-29(28-23(36)16-21(35)17-25(28)43-14-13-42-4)32-22(11-15-44-32)30(39-31)19-6-8-20(9-7-19)34(2,3)37/h5-9,11,15-17H,1,10,12-14,18,37H2,2-4H3
InChIKeyWXOBVCSKWFWVMP-UHFFFAOYSA-N
MW646.79 g/mol
LogP7.32
Rot. Bonds9

About 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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 169134448) has the molecular formula C34H32F2N4O3S2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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 CID169134448
Molecular FormulaC34H32F2N4O3S2
Molecular Weight646.79 g/mol
Exact Mass646.19
IUPAC Name1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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(-c4ccc(C(C)(C)N)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C34H32F2N4O3S2/c1-5-27(41)40-12-10-24-26(18-40)45-33(38-24)31-29(28-23(36)16-21(35)17-25(28)43-14-13-42-4)32-22(11-15-44-32)30(39-31)19-6-8-20(9-7-19)34(2,3)37/h5-9,11,15-17H,1,10,12-14,18,37H2,2-4H3
InChIKeyWXOBVCSKWFWVMP-UHFFFAOYSA-N
XLogP7.32
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 57.32
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'}

Analyze 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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 169134448) is 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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(-c4ccc(C(C)(C)N)cc4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)sc2C1.
What is the InChIKey of 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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 WXOBVCSKWFWVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O3S2/c1-5-27(41)40-12-10-24-26(18-40)45-33(38-24)31-29(28-23(36)16-21(35)17-25(28)43-14-13-42-4)32-22(11-15-44-32)30(39-31)19-6-8-20(9-7-19)34(2,3)37/h5-9,11,15-17H,1,10,12-14,18,37H2,2-4H3.
What are the key properties of 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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 646.79 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(2-aminopropan-2-yl)phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)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 169134448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).