N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide

C27H28N2O4S — CID 166421792

IUPACN-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1
InChIInChI=1S/C27H28N2O4S/c1-4-25(30)28-17-20-9-6-5-8-18(20)15-26(31)29-12-11-19-14-22(32-2)23(33-3)16-21(19)27(29)24-10-7-13-34-24/h4-10,13-14,16,27H,1,11-12,15,17H2,2-3H3,(H,28,30)
InChIKeyFFFJLCGTJXOWQP-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.28
Rot. Bonds8

About N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide

N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide (PubChem CID 166421792) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide
PubChem CID166421792
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1
InChIInChI=1S/C27H28N2O4S/c1-4-25(30)28-17-20-9-6-5-8-18(20)15-26(31)29-12-11-19-14-22(32-2)23(33-3)16-21(19)27(29)24-10-7-13-34-24/h4-10,13-14,16,27H,1,11-12,15,17H2,2-3H3,(H,28,30)
InChIKeyFFFJLCGTJXOWQP-UHFFFAOYSA-N
XLogP4.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide
CID 154864380
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
CID 78863058
3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43007286
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857
4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
CID 18775370
3-(1H-benzimidazol-2-yl)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 25405065
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone
CID 42905440
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 46447927
(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 2346046

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide (CID 166421792) is N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1CC(=O)N1CCc2cc(OC)c(OC)cc2C1c1cccs1.
What is the InChIKey of N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The InChIKey is FFFJLCGTJXOWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-4-25(30)28-17-20-9-6-5-8-18(20)15-26(31)29-12-11-19-14-22(32-2)23(33-3)16-21(19)27(29)24-10-7-13-34-24/h4-10,13-14,16,27H,1,11-12,15,17H2,2-3H3,(H,28,30).
What are the key properties of N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide has a molecular weight of 476.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166421792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).