methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate

C25H25NO3S — CID 123764464

IUPACmethyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccsc2)cc1
InChIInChI=1S/C25H25NO3S/c1-25(20-7-4-18(5-8-20)6-11-24(27)29-3)23-10-9-22(28-2)16-19(23)12-14-26(25)21-13-15-30-17-21/h4-11,13,15-17H,12,14H2,1-3H3
InChIKeyXYXLQMJKSYNFQB-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.27
Rot. Bonds5

About methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate

methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate (PubChem CID 123764464) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate
PubChem CID123764464
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Namemethyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccsc2)cc1
InChIInChI=1S/C25H25NO3S/c1-25(20-7-4-18(5-8-20)6-11-24(27)29-3)23-10-9-22(28-2)16-19(23)12-14-26(25)21-13-15-30-17-21/h4-11,13,15-17H,12,14H2,1-3H3
InChIKeyXYXLQMJKSYNFQB-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118184875
methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118184767
methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118166865
(E)-3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enehydrazide
CID 118166577
methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118184836
4-[2-(4-chlorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenol
CID 11731661
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2-methyltetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
CID 118166847
2-(4-fluorophenyl)-6-methoxy-1-methyl-1-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-3,4-dihydroisoquinoline
CID 118166593
6-methoxy-1-methyl-2-(4-methylphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinoline
CID 11123214
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate (CID 123764464) is methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccsc2)cc1.
What is the InChIKey of methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate?
The InChIKey is XYXLQMJKSYNFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-25(20-7-4-18(5-8-20)6-11-24(27)29-3)23-10-9-22(28-2)16-19(23)12-14-26(25)21-13-15-30-17-21/h4-11,13,15-17H,12,14H2,1-3H3.
What are the key properties of methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate?
methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate has a molecular weight of 419.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6-methoxy-1-methyl-2-thiophen-3-yl-3,4-dihydroisoquinolin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 123764464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).