methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate

C23H21N3O3S — CID 127026406

IUPACmethyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1OC
InChIInChI=1S/C23H21N3O3S/c1-14(15-8-5-4-6-9-15)26-21-18-12-19(30-22(18)25-13-24-21)16-10-7-11-17(20(16)28-2)23(27)29-3/h4-14H,1-3H3,(H,24,25,26)/t14-/m1/s1
InChIKeyIMFSRMUJOCEGFM-CQSZACIVSA-N
MW419.51 g/mol
LogP5.33
Rot. Bonds6

About methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate

methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 127026406) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID127026406
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1OC
InChIInChI=1S/C23H21N3O3S/c1-14(15-8-5-4-6-9-15)26-21-18-12-19(30-22(18)25-13-24-21)16-10-7-11-17(20(16)28-2)23(27)29-3/h4-14H,1-3H3,(H,24,25,26)/t14-/m1/s1
InChIKeyIMFSRMUJOCEGFM-CQSZACIVSA-N
XLogP5.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate (CID 127026406) is methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate is COC(=O)c1cccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1OC.
What is the InChIKey of methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is IMFSRMUJOCEGFM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14(15-8-5-4-6-9-15)26-21-18-12-19(30-22(18)25-13-24-21)16-10-7-11-17(20(16)28-2)23(27)29-3/h4-14H,1-3H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate has a molecular weight of 419.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 127026406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).