N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

C37H36FN3O3S — CID 169134289

IUPACN-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCC(N(C)C)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C37H36FN3O3S/c1-5-33(42)39-28-8-6-7-25(20-28)36-34(30-14-12-27(38)22-32(30)44-17-16-43-4)37-31(15-18-45-37)35(40-36)26-10-9-24-21-29(41(2)3)13-11-23(24)19-26/h5-10,12,14-15,18-20,22,29H,1,11,13,16-17,21H2,2-4H3,(H,39,42)
InChIKeyJUDUVWIEEWQWEI-UHFFFAOYSA-N
MW621.78 g/mol
LogP8.01
Rot. Bonds10

About N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide

N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (PubChem CID 169134289) has the molecular formula C37H36FN3O3S and a molecular weight of 621.78 g/mol. Its IUPAC name is N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
PubChem CID169134289
Molecular FormulaC37H36FN3O3S
Molecular Weight621.78 g/mol
Exact Mass621.25
IUPAC NameN-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCC(N(C)C)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1
InChIInChI=1S/C37H36FN3O3S/c1-5-33(42)39-28-8-6-7-25(20-28)36-34(30-14-12-27(38)22-32(30)44-17-16-43-4)37-31(15-18-45-37)35(40-36)26-10-9-24-21-29(41(2)3)13-11-23(24)19-26/h5-10,12,14-15,18-20,22,29H,1,11,13,16-17,21H2,2-4H3,(H,39,42)
InChIKeyJUDUVWIEEWQWEI-UHFFFAOYSA-N
XLogP8.01
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide (CID 169134289) is N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)CCC(N(C)C)C4)c3ccsc3c2-c2ccc(F)cc2OCCOC)c1.
What is the InChIKey of N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
The InChIKey is JUDUVWIEEWQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O3S/c1-5-33(42)39-28-8-6-7-25(20-28)36-34(30-14-12-27(38)22-32(30)44-17-16-43-4)37-31(15-18-45-37)35(40-36)26-10-9-24-21-29(41(2)3)13-11-23(24)19-26/h5-10,12,14-15,18-20,22,29H,1,11,13,16-17,21H2,2-4H3,(H,39,42).
What are the key properties of N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide?
N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide has a molecular weight of 621.78 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169134289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).