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

C23H20N4O3S — CID 153350253

IUPACmethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2ccsc2n1
InChIInChI=1S/C23H20N4O3S/c1-30-19(28)12-15-6-2-3-8-18(15)25-22(29)21-26-20(17-9-10-31-23(17)27-21)16-7-4-5-14(11-16)13-24/h2-11H,12-13,24H2,1H3,(H,25,29)
InChIKeyCFEIGMPTTASWCK-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.78
Rot. Bonds6

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

methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (PubChem CID 153350253) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
PubChem CID153350253
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Namemethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2ccsc2n1
InChIInChI=1S/C23H20N4O3S/c1-30-19(28)12-15-6-2-3-8-18(15)25-22(29)21-26-20(17-9-10-31-23(17)27-21)16-7-4-5-14(11-16)13-24/h2-11H,12-13,24H2,1H3,(H,25,29)
InChIKeyCFEIGMPTTASWCK-UHFFFAOYSA-N
XLogP3.78
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[4-[[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
CID 49789535
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
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139559794
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
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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 153350360
4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol
CID 153350898
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;hydroxide
CID 159989965

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (CID 153350253) is methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2ccsc2n1.
What is the InChIKey of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is CFEIGMPTTASWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-19(28)12-15-6-2-3-8-18(15)25-22(29)21-26-20(17-9-10-31-23(17)27-21)16-7-4-5-14(11-16)13-24/h2-11H,12-13,24H2,1H3,(H,25,29).
What are the key properties of methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 432.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 153350253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).