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

C23H21N3O3S — CID 127024861

IUPACmethyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1
InChIInChI=1S/C23H21N3O3S/c1-14(15-7-5-4-6-8-15)26-21-18-12-20(30-22(18)25-13-24-21)17-11-16(23(27)29-3)9-10-19(17)28-2/h4-14H,1-3H3,(H,24,25,26)/t14-/m1/s1
InChIKeyAARBVSHAOOSSTN-CQSZACIVSA-N
MW419.51 g/mol
LogP5.33
Rot. Bonds6

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

methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 127024861) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID127024861
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1
InChIInChI=1S/C23H21N3O3S/c1-14(15-7-5-4-6-8-15)26-21-18-12-20(30-22(18)25-13-24-21)17-11-16(23(27)29-3)9-10-19(17)28-2/h4-14H,1-3H3,(H,24,25,26)/t14-/m1/s1
InChIKeyAARBVSHAOOSSTN-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

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

(2S)-2-[[6-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 78319175
N-[2-(dimethylamino)ethyl]-4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127024862
N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127024864
(2S)-2-[[6-(2,6-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 127026080
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127026710
4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 117780037
[2-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 117780234
6-(2,4-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 117803130
4-[4-(Benzylamino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzaldehyde
CID 117803131
6-(2,6-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 117803134
6-(4-fluoro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 117803651
[4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 117803656

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate (CID 127024861) is methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate is COC(=O)c1ccc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1.
What is the InChIKey of methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is AARBVSHAOOSSTN-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14(15-7-5-4-6-8-15)26-21-18-12-20(30-22(18)25-13-24-21)17-11-16(23(27)29-3)9-10-19(17)28-2/h4-14H,1-3H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of methyl 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
methyl 4-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 4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 127024861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).