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

C33H37FN6O5S — CID 86290582

IUPACethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)cc4)c3s2)CC1
InChIInChI=1S/C33H37FN6O5S/c1-3-44-30(41)21-40-17-15-39(16-18-40)14-4-12-36-32(42)29-20-27-31(46-29)28(11-13-35-27)45-24-8-6-23(7-9-24)37-33(43)38-26-19-22(2)5-10-25(26)34/h5-11,13,19-20H,3-4,12,14-18,21H2,1-2H3,(H,36,42)(H2,37,38,43)
InChIKeyCSJKWUOGGSICJS-UHFFFAOYSA-N
MW648.76 g/mol
LogP5.48
Rot. Bonds12

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

ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate (PubChem CID 86290582) has the molecular formula C33H37FN6O5S and a molecular weight of 648.76 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
PubChem CID86290582
Molecular FormulaC33H37FN6O5S
Molecular Weight648.76 g/mol
Exact Mass648.25
IUPAC Nameethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)cc4)c3s2)CC1
InChIInChI=1S/C33H37FN6O5S/c1-3-44-30(41)21-40-17-15-39(16-18-40)14-4-12-36-32(42)29-20-27-31(46-29)28(11-13-35-27)45-24-8-6-23(7-9-24)37-33(43)38-26-19-22(2)5-10-25(26)34/h5-11,13,19-20H,3-4,12,14-18,21H2,1-2H3,(H,36,42)(H2,37,38,43)
InChIKeyCSJKWUOGGSICJS-UHFFFAOYSA-N
XLogP5.48
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate (CID 86290582) is ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)cc4)c3s2)CC1.
What is the InChIKey of ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?
The InChIKey is CSJKWUOGGSICJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5S/c1-3-44-30(41)21-40-17-15-39(16-18-40)14-4-12-36-32(42)29-20-27-31(46-29)28(11-13-35-27)45-24-8-6-23(7-9-24)37-33(43)38-26-19-22(2)5-10-25(26)34/h5-11,13,19-20H,3-4,12,14-18,21H2,1-2H3,(H,36,42)(H2,37,38,43).
What are the key properties of ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate has a molecular weight of 648.76 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 86290582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).