1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate

C42H42ClF3N6O7S — CID 164516266

About 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate

1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (PubChem CID 164516266) has the molecular formula C42H42ClF3N6O7S and a molecular weight of 867.35 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 164516266
• Molecular Formula: C42H42ClF3N6O7S
• Molecular Weight: 867.35 g/mol
• Exact Mass: 866.25
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(N4CCN(C)CC4)c(C#N)c3c2=O)c2scc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1
• InChI: InChI=1S/C42H42ClF3N6O7S/c1-23-18-29(38-36(48-23)31(22-60-38)40(54)57-25(3)58-41(55)59-27-8-6-5-7-9-27)28-19-26(43)10-11-34(28)56-17-16-52-24(2)49-33-20-32(42(44,45)46)37(30(21-47)35(33)39(52)53)51-14-12-50(4)13-15-51/h10-11,18-20,22,25,27H,5-9,12-17H2,1-4H3
• InChIKey: TWJHTFXKONPKMO-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 149.11 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.35
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (CID 164516266) is 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(N4CCN(C)CC4)c(C#N)c3c2=O)c2scc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is TWJHTFXKONPKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClF3N6O7S/c1-23-18-29(38-36(48-23)31(22-60-38)40(54)57-25(3)58-41(55)59-27-8-6-5-7-9-27)28-19-26(43)10-11-34(28)56-17-16-52-24(2)49-33-20-32(42(44,45)46)37(30(21-47)35(33)39(52)53)51-14-12-50(4)13-15-51/h10-11,18-20,22,25,27H,5-9,12-17H2,1-4H3.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 867.35 g/mol, XLogP of 8.65, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 164516266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).