ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate

C36H39F2N7O6S — CID 86290706

IUPACethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)CN2CCN(C(=O)c3cc4nccc(Oc5ccc(NC(=O)Nc6cc(C)ccc6F)c(F)c5)c4s3)CC2)CC1
InChIInChI=1S/C36H39F2N7O6S/c1-3-50-33(47)22-43-10-14-44(15-11-43)32(46)21-42-12-16-45(17-13-42)35(48)31-20-29-34(52-31)30(8-9-39-29)51-24-5-7-27(26(38)19-24)40-36(49)41-28-18-23(2)4-6-25(28)37/h4-9,18-20H,3,10-17,21-22H2,1-2H3,(H2,40,41,49)
InChIKeyQKIHSGVZMXIBJB-UHFFFAOYSA-N
MW735.81 g/mol
LogP4.78
Rot. Bonds10

About ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate (PubChem CID 86290706) has the molecular formula C36H39F2N7O6S and a molecular weight of 735.81 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate
PubChem CID86290706
Molecular FormulaC36H39F2N7O6S
Molecular Weight735.81 g/mol
Exact Mass735.27
IUPAC Nameethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)CN2CCN(C(=O)c3cc4nccc(Oc5ccc(NC(=O)Nc6cc(C)ccc6F)c(F)c5)c4s3)CC2)CC1
InChIInChI=1S/C36H39F2N7O6S/c1-3-50-33(47)22-43-10-14-44(15-11-43)32(46)21-42-12-16-45(17-13-42)35(48)31-20-29-34(52-31)30(8-9-39-29)51-24-5-7-27(26(38)19-24)40-36(49)41-28-18-23(2)4-6-25(28)37/h4-9,18-20H,3,10-17,21-22H2,1-2H3,(H2,40,41,49)
InChIKeyQKIHSGVZMXIBJB-UHFFFAOYSA-N
XLogP4.78
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.81
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate (CID 86290706) is ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)CN2CCN(C(=O)c3cc4nccc(Oc5ccc(NC(=O)Nc6cc(C)ccc6F)c(F)c5)c4s3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate?
The InChIKey is QKIHSGVZMXIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N7O6S/c1-3-50-33(47)22-43-10-14-44(15-11-43)32(46)21-42-12-16-45(17-13-42)35(48)31-20-29-34(52-31)30(8-9-39-29)51-24-5-7-27(26(38)19-24)40-36(49)41-28-18-23(2)4-6-25(28)37/h4-9,18-20H,3,10-17,21-22H2,1-2H3,(H2,40,41,49).
What are the key properties of ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate has a molecular weight of 735.81 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 86290706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).