methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane

C26H27F3N4O4S2 — CID 135159948

About methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane

methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane (PubChem CID 135159948) has the molecular formula C26H27F3N4O4S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane.

Molecular Properties

• Compound Name: methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane
• PubChem CID: 135159948
• Molecular Formula: C26H27F3N4O4S2
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.14
• IUPAC Name: methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane
• SMILES: COC(=O)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(N(C)SOc1cc(F)c(OC)c(F)c1)C2.S
• InChI: InChI=1S/C26H25F3N4O4S.H2S/c1-31(38-37-20-11-21(28)24(35-2)22(29)12-20)32-9-8-17-10-23-16(13-26(17,15-32)25(34)36-3)14-30-33(23)19-6-4-18(27)5-7-19;/h4-7,10-12,14H,8-9,13,15H2,1-3H3;1H2
• InChIKey: AHVLHHHNTYWEDV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 69.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane?

The IUPAC name of methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane (CID 135159948) is methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane.

What is the SMILES notation for methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane?

The canonical SMILES for methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane is COC(=O)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(N(C)SOc1cc(F)c(OC)c(F)c1)C2.S.

What is the InChIKey of methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane?

The InChIKey is AHVLHHHNTYWEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S.H2S/c1-31(38-37-20-11-21(28)24(35-2)22(29)12-20)32-9-8-17-10-23-16(13-26(17,15-32)25(34)36-3)14-30-33(23)19-6-4-18(27)5-7-19;/h4-7,10-12,14H,8-9,13,15H2,1-3H3;1H2.

What are the key properties of methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane?

methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane has a molecular weight of 580.65 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane is sourced from PubChem (CID 135159948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).