methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate

C26H25N3O4S — CID 86722493

IUPACmethyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)OC(C)(C)C)cc4)ncnc23)cc1
InChIInChI=1S/C26H25N3O4S/c1-26(2,3)33-25(31)29-19-11-9-18(10-12-19)22-24-23(28-15-27-22)20(14-34-24)17-7-5-16(6-8-17)13-21(30)32-4/h5-12,14-15H,13H2,1-4H3,(H,29,31)
InChIKeyXCPWQXWFIRGLPX-UHFFFAOYSA-N
MW475.57 g/mol
LogP6.09
Rot. Bonds5

About methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate

methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate (PubChem CID 86722493) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate
PubChem CID86722493
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namemethyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)OC(C)(C)C)cc4)ncnc23)cc1
InChIInChI=1S/C26H25N3O4S/c1-26(2,3)33-25(31)29-19-11-9-18(10-12-19)22-24-23(28-15-27-22)20(14-34-24)17-7-5-16(6-8-17)13-21(30)32-4/h5-12,14-15H,13H2,1-4H3,(H,29,31)
InChIKeyXCPWQXWFIRGLPX-UHFFFAOYSA-N
XLogP6.09
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate with MolForge

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Related Compounds

Ethyl 2-[4-[[2-(methylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
CID 49795850
Ethyl 2-[4-[[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
CID 49789535
2-[4-[4-[4-[(3,4-Difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
CID 71498399
3-[4-[4-[4-[(3,4-Difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498444
3-[4-[4-[4-[(5-Fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498508
3-[4-[4-[4-[[2-Fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498509
3-[4-[4-[4-[[3-(Trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498530
3-[4-[4-[4-[(3-Chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid
CID 71498548
3-[4-[4-[4-[(2,3-Difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498609
3-[4-[4-[4-[(2,5-Difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498611
3-[4-[4-[4-[(2,3,5-Trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498638
3-[4-[4-[4-[(2-Fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate (CID 86722493) is methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)OC(C)(C)C)cc4)ncnc23)cc1.
What is the InChIKey of methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate?
The InChIKey is XCPWQXWFIRGLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-26(2,3)33-25(31)29-19-11-9-18(10-12-19)22-24-23(28-15-27-22)20(14-34-24)17-7-5-16(6-8-17)13-21(30)32-4/h5-12,14-15H,13H2,1-4H3,(H,29,31).
What are the key properties of methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate?
methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate has a molecular weight of 475.57 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetate is sourced from PubChem (CID 86722493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).