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

C31H32F2N6O5S — CID 86290663

IUPACethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1
InChIInChI=1S/C31H32F2N6O5S/c1-3-43-31(42)39-14-12-38(13-15-39)11-10-35-29(40)27-18-25-28(45-27)26(8-9-34-25)44-20-5-7-23(22(33)17-20)36-30(41)37-24-16-19(2)4-6-21(24)32/h4-9,16-18H,3,10-15H2,1-2H3,(H,35,40)(H2,36,37,41)
InChIKeyIAYMHFSZYNWIEK-UHFFFAOYSA-N
MW638.70 g/mol
LogP5.82
Rot. Bonds9

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

ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 86290663) has the molecular formula C31H32F2N6O5S and a molecular weight of 638.70 g/mol. Its IUPAC name is ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID86290663
Molecular FormulaC31H32F2N6O5S
Molecular Weight638.70 g/mol
Exact Mass638.21
IUPAC Nameethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1
InChIInChI=1S/C31H32F2N6O5S/c1-3-43-31(42)39-14-12-38(13-15-39)11-10-35-29(40)27-18-25-28(45-27)26(8-9-34-25)44-20-5-7-23(22(33)17-20)36-30(41)37-24-16-19(2)4-6-21(24)32/h4-9,16-18H,3,10-15H2,1-2H3,(H,35,40)(H2,36,37,41)
InChIKeyIAYMHFSZYNWIEK-UHFFFAOYSA-N
XLogP5.82
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 86290663) is ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1.
What is the InChIKey of ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is IAYMHFSZYNWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O5S/c1-3-43-31(42)39-14-12-38(13-15-39)11-10-35-29(40)27-18-25-28(45-27)26(8-9-34-25)44-20-5-7-23(22(33)17-20)36-30(41)37-24-16-19(2)4-6-21(24)32/h4-9,16-18H,3,10-15H2,1-2H3,(H,35,40)(H2,36,37,41).
What are the key properties of ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 638.70 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 86290663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).