N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

C29H25FN4O3S — CID 169135797

IUPACN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3cnn(C)c3)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C29H25FN4O3S/c1-4-25(35)32-21-7-5-6-18(14-21)28-26(22-9-8-20(30)15-24(22)37-12-11-36-3)29-23(10-13-38-29)27(33-28)19-16-31-34(2)17-19/h4-10,13-17H,1,11-12H2,2-3H3,(H,32,35)
InChIKeyIJEPLLJUEVTWEF-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.32
Rot. Bonds9

About N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (PubChem CID 169135797) has the molecular formula C29H25FN4O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
PubChem CID169135797
Molecular FormulaC29H25FN4O3S
Molecular Weight528.61 g/mol
Exact Mass528.16
IUPAC NameN-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3cnn(C)c3)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C29H25FN4O3S/c1-4-25(35)32-21-7-5-6-18(14-21)28-26(22-9-8-20(30)15-24(22)37-12-11-36-3)29-23(10-13-38-29)27(33-28)19-16-31-34(2)17-19/h4-10,13-17H,1,11-12H2,2-3H3,(H,32,35)
InChIKeyIJEPLLJUEVTWEF-UHFFFAOYSA-N
XLogP6.32
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (CID 169135797) is N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(-c3cnn(C)c3)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.
What is the InChIKey of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The InChIKey is IJEPLLJUEVTWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3S/c1-4-25(35)32-21-7-5-6-18(14-21)28-26(22-9-8-20(30)15-24(22)37-12-11-36-3)29-23(10-13-38-29)27(33-28)19-16-31-34(2)17-19/h4-10,13-17H,1,11-12H2,2-3H3,(H,32,35).
What are the key properties of N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide has a molecular weight of 528.61 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169135797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).