4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

C27H28N2O5S — CID 16572583

IUPAC4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCN1C(=O)C(C)Oc3ccccc31)CC2
InChIInChI=1S/C27H28N2O5S/c1-17-27(31)28(20-7-4-5-8-21(20)34-17)13-11-25(30)29-12-10-18-15-22(32-2)23(33-3)16-19(18)26(29)24-9-6-14-35-24/h4-9,14-17,26H,10-13H2,1-3H3
InChIKeyNJDVPLIYYZGNKW-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.44
Rot. Bonds6

About 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 16572583) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID16572583
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCN1C(=O)C(C)Oc3ccccc31)CC2
InChIInChI=1S/C27H28N2O5S/c1-17-27(31)28(20-7-4-5-8-21(20)34-17)13-11-25(30)29-12-10-18-15-22(32-2)23(33-3)16-19(18)26(29)24-9-6-14-35-24/h4-9,14-17,26H,10-13H2,1-3H3
InChIKeyNJDVPLIYYZGNKW-UHFFFAOYSA-N
XLogP4.44
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
CID 78863058
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
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
1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 46447927
4-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
CID 18775370
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-(2-phenylphenoxy)ethanone
CID 42905440
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43022509
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
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-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one (CID 16572583) is 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)CCN1C(=O)C(C)Oc3ccccc31)CC2.
What is the InChIKey of 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is NJDVPLIYYZGNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-17-27(31)28(20-7-4-5-8-21(20)34-17)13-11-25(30)29-12-10-18-15-22(32-2)23(33-3)16-19(18)26(29)24-9-6-14-35-24/h4-9,14-17,26H,10-13H2,1-3H3.
What are the key properties of 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one?
4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 492.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 16572583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).