2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide

C25H27F3N6O3S2 — CID 170449952

About 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide

2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide (PubChem CID 170449952) has the molecular formula C25H27F3N6O3S2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
• PubChem CID: 170449952
• Molecular Formula: C25H27F3N6O3S2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.15
• IUPAC Name: 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
• SMILES: CSc1sc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(CCO)CC4)ccc3OC(F)(F)F)ncc1CC2
• InChI: InChI=1S/C25H27F3N6O3S2/c1-38-23-19-16(21(39-23)22(29)36)4-2-14-13-30-24(32-20(14)19)31-17-12-15(3-5-18(17)37-25(26,27)28)34-8-6-33(7-9-34)10-11-35/h3,5,12-13,35H,2,4,6-11H2,1H3,(H2,29,36)(H,30,31,32)
• InChIKey: UTGDSWVHKOMDIY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?

The IUPAC name of 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide (CID 170449952) is 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide.

What is the SMILES notation for 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?

The canonical SMILES for 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide is CSc1sc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(CCO)CC4)ccc3OC(F)(F)F)ncc1CC2.

What is the InChIKey of 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?

The InChIKey is UTGDSWVHKOMDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S2/c1-38-23-19-16(21(39-23)22(29)36)4-2-14-13-30-24(32-20(14)19)31-17-12-15(3-5-18(17)37-25(26,27)28)34-8-6-33(7-9-34)10-11-35/h3,5,12-13,35H,2,4,6-11H2,1H3,(H2,29,36)(H,30,31,32).

What are the key properties of 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide?

2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide is sourced from PubChem (CID 170449952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).