ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate

C31H35FN4O5S — CID 142487409

IUPACethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCCCCNC(=O)OC(C)(C)C)c3sccc23)c(F)c1
InChIInChI=1S/C31H35FN4O5S/c1-5-39-26(37)19-20-12-13-24(23(32)18-20)34-29-22-14-17-42-28(22)27(35-36-29)21-10-6-7-11-25(21)40-16-9-8-15-33-30(38)41-31(2,3)4/h6-7,10-14,17-18H,5,8-9,15-16,19H2,1-4H3,(H,33,38)(H,34,36)
InChIKeyOIKDSTSAWSIPIV-UHFFFAOYSA-N
MW594.71 g/mol
LogP7.03
Rot. Bonds12

About ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate

ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate (PubChem CID 142487409) has the molecular formula C31H35FN4O5S and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate
PubChem CID142487409
Molecular FormulaC31H35FN4O5S
Molecular Weight594.71 g/mol
Exact Mass594.23
IUPAC Nameethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCCCCNC(=O)OC(C)(C)C)c3sccc23)c(F)c1
InChIInChI=1S/C31H35FN4O5S/c1-5-39-26(37)19-20-12-13-24(23(32)18-20)34-29-22-14-17-42-28(22)27(35-36-29)21-10-6-7-11-25(21)40-16-9-8-15-33-30(38)41-31(2,3)4/h6-7,10-14,17-18H,5,8-9,15-16,19H2,1-4H3,(H,33,38)(H,34,36)
InChIKeyOIKDSTSAWSIPIV-UHFFFAOYSA-N
XLogP7.03
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]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-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate (CID 142487409) is ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCCCCNC(=O)OC(C)(C)C)c3sccc23)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate?
The InChIKey is OIKDSTSAWSIPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O5S/c1-5-39-26(37)19-20-12-13-24(23(32)18-20)34-29-22-14-17-42-28(22)27(35-36-29)21-10-6-7-11-25(21)40-16-9-8-15-33-30(38)41-31(2,3)4/h6-7,10-14,17-18H,5,8-9,15-16,19H2,1-4H3,(H,33,38)(H,34,36).
What are the key properties of ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate?
ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate has a molecular weight of 594.71 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 142487409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).