(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C27H27F3N2O4S — CID 2152866

About (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2152866) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 2152866
• Molecular Formula: C27H27F3N2O4S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.16
• IUPAC Name: (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H27F3N2O4S/c1-33-20-7-9-21(10-8-20)36-16-23-22-15-25(35-3)24(34-2)13-17(22)11-12-32(23)26(37)31-19-6-4-5-18(14-19)27(28,29)30/h4-10,13-15,23H,11-12,16H2,1-3H3,(H,31,37)/t23-/m1/s1
• InChIKey: HUNWINGMFUJXNZ-HSZRJFAPSA-N
• XLogP: 6.11
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2152866) is (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

What is the SMILES notation for (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The canonical SMILES for (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The InChIKey is HUNWINGMFUJXNZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-33-20-7-9-21(10-8-20)36-16-23-22-15-25(35-3)24(34-2)13-17(22)11-12-32(23)26(37)31-19-6-4-5-18(14-19)27(28,29)30/h4-10,13-15,23H,11-12,16H2,1-3H3,(H,31,37)/t23-/m1/s1.

What are the key properties of (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 532.58 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2152866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).