(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one

C23H32N2O3S — CID 97352375

IUPAC(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one
SMILESCCC(C)(C)N[C@@H](C)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1
InChIInChI=1S/C23H32N2O3S/c1-7-23(3,4)24-15(2)22(26)25-11-10-16-13-18(27-5)19(28-6)14-17(16)21(25)20-9-8-12-29-20/h8-9,12-15,21,24H,7,10-11H2,1-6H3/t15-,21-/m0/s1
InChIKeyZLULMOBBBFUFBC-BTYIYWSLSA-N
MW416.59 g/mol
LogP4.41
Rot. Bonds7

About (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one

(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one (PubChem CID 97352375) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one
PubChem CID97352375
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one
SMILESCCC(C)(C)N[C@@H](C)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1
InChIInChI=1S/C23H32N2O3S/c1-7-23(3,4)24-15(2)22(26)25-11-10-16-13-18(27-5)19(28-6)14-17(16)21(25)20-9-8-12-29-20/h8-9,12-15,21,24H,7,10-11H2,1-6H3/t15-,21-/m0/s1
InChIKeyZLULMOBBBFUFBC-BTYIYWSLSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one with MolForge

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Related Compounds

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857
(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2496313
(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one
CID 95771195
3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43007286
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 2348606
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide
CID 154864380
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one (CID 97352375) is (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one is CCC(C)(C)N[C@@H](C)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1.
What is the InChIKey of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one?
The InChIKey is ZLULMOBBBFUFBC-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-7-23(3,4)24-15(2)22(26)25-11-10-16-13-18(27-5)19(28-6)14-17(16)21(25)20-9-8-12-29-20/h8-9,12-15,21,24H,7,10-11H2,1-6H3/t15-,21-/m0/s1.
What are the key properties of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one?
(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one has a molecular weight of 416.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one is sourced from PubChem (CID 97352375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).