methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

C28H28N4O5S — CID 153350360

IUPACmethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1
InChIInChI=1S/C28H28N4O5S/c1-28(2,3)37-27(35)29-16-17-8-7-10-19(14-17)23-20-12-13-38-26(20)32-24(31-23)25(34)30-21-11-6-5-9-18(21)15-22(33)36-4/h5-14H,15-16H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyZQAHTVNIEPAZSY-UHFFFAOYSA-N
MW532.62 g/mol
LogP5.35
Rot. Bonds7

About methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (PubChem CID 153350360) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
PubChem CID153350360
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Namemethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1
InChIInChI=1S/C28H28N4O5S/c1-28(2,3)37-27(35)29-16-17-8-7-10-19(14-17)23-20-12-13-38-26(20)32-24(31-23)25(34)30-21-11-6-5-9-18(21)15-22(33)36-4/h5-14H,15-16H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyZQAHTVNIEPAZSY-UHFFFAOYSA-N
XLogP5.35
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]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

Related Compounds

2-[2-[[4-[3-(Aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139559987
2-[2-[[4-[3-(Aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139560609
Sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 161466874
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139559794
Ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate
CID 139560371
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139560444
Ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139561923
Ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139576444
4-[3-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 146237043
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate
CID 146249670
ethyl 2-[2-[[4-[4-[(1S)-1-aminoethyl]cyclopenta-1,4-dien-1-yl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 148150127
Methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 153350253

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (CID 153350360) is methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1.
What is the InChIKey of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is ZQAHTVNIEPAZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-28(2,3)37-27(35)29-16-17-8-7-10-19(14-17)23-20-12-13-38-26(20)32-24(31-23)25(34)30-21-11-6-5-9-18(21)15-22(33)36-4/h5-14H,15-16H2,1-4H3,(H,29,35)(H,30,34).
What are the key properties of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 532.62 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 153350360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).