(E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C24H27N3O3S — CID 41308498

About (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 41308498) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 41308498
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)/C=C/c1c(C)nn(C)c1C)CC2
• InChI: InChI=1S/C24H27N3O3S/c1-15-18(16(2)26(3)25-15)8-9-23(28)27-11-10-17-13-20(29-4)21(30-5)14-19(17)24(27)22-7-6-12-31-22/h6-9,12-14,24H,10-11H2,1-5H3/b9-8+/t24-/m1/s1
• InChIKey: AVHMNFOSLGJTSD-HCXLOTKHSA-N
• XLogP: 4.30
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 41308498) is (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)/C=C/c1c(C)nn(C)c1C)CC2.

What is the InChIKey of (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is AVHMNFOSLGJTSD-HCXLOTKHSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-18(16(2)26(3)25-15)8-9-23(28)27-11-10-17-13-20(29-4)21(30-5)14-19(17)24(27)22-7-6-12-31-22/h6-9,12-14,24H,10-11H2,1-5H3/b9-8+/t24-/m1/s1.

What are the key properties of (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?

(E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 437.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 41308498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).