ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate

C32H34F2N6O5S — CID 86290664

IUPACethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1
InChIInChI=1S/C32H34F2N6O5S/c1-3-44-32(43)40-15-13-39(14-16-40)12-4-10-36-30(41)28-19-26-29(46-28)27(9-11-35-26)45-21-6-8-24(23(34)18-21)37-31(42)38-25-17-20(2)5-7-22(25)33/h5-9,11,17-19H,3-4,10,12-16H2,1-2H3,(H,36,41)(H2,37,38,42)
InChIKeyQEUXOHWRZLJLKW-UHFFFAOYSA-N
MW652.72 g/mol
LogP6.21
Rot. Bonds10

About ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate

ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 86290664) has the molecular formula C32H34F2N6O5S and a molecular weight of 652.72 g/mol. Its IUPAC name is ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate
PubChem CID86290664
Molecular FormulaC32H34F2N6O5S
Molecular Weight652.72 g/mol
Exact Mass652.23
IUPAC Nameethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1
InChIInChI=1S/C32H34F2N6O5S/c1-3-44-32(43)40-15-13-39(14-16-40)12-4-10-36-30(41)28-19-26-29(46-28)27(9-11-35-26)45-21-6-8-24(23(34)18-21)37-31(42)38-25-17-20(2)5-7-22(25)33/h5-9,11,17-19H,3-4,10,12-16H2,1-2H3,(H,36,41)(H2,37,38,42)
InChIKeyQEUXOHWRZLJLKW-UHFFFAOYSA-N
XLogP6.21
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate (CID 86290664) is ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1.
What is the InChIKey of ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is QEUXOHWRZLJLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O5S/c1-3-44-32(43)40-15-13-39(14-16-40)12-4-10-36-30(41)28-19-26-29(46-28)27(9-11-35-26)45-21-6-8-24(23(34)18-21)37-31(42)38-25-17-20(2)5-7-22(25)33/h5-9,11,17-19H,3-4,10,12-16H2,1-2H3,(H,36,41)(H2,37,38,42).
What are the key properties of ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate?
ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 652.72 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 86290664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).