methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate

C24H23N3O4S — CID 127024863

IUPACmethyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1cc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c(OC)c1
InChIInChI=1S/C24H23N3O4S/c1-14(15-8-6-5-7-9-15)27-22-17-12-20(32-23(17)26-13-25-22)21-18(29-2)10-16(24(28)31-4)11-19(21)30-3/h5-14H,1-4H3,(H,25,26,27)/t14-/m1/s1
InChIKeyTVZHKACIUDGIDJ-CQSZACIVSA-N
MW449.53 g/mol
LogP5.34
Rot. Bonds7

About methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate

methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 127024863) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID127024863
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Namemethyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1cc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c(OC)c1
InChIInChI=1S/C24H23N3O4S/c1-14(15-8-6-5-7-9-15)27-22-17-12-20(32-23(17)26-13-25-22)21-18(29-2)10-16(24(28)31-4)11-19(21)30-3/h5-14H,1-4H3,(H,25,26,27)/t14-/m1/s1
InChIKeyTVZHKACIUDGIDJ-CQSZACIVSA-N
XLogP5.34
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate with MolForge

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Related Compounds

2-[4-(1-phenylethylamino)thieno[2,3-d]pyrimidin-6-yl]phenol
CID 123343043
[2-methoxy-3-[4-(1-phenylethylamino)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 123810074
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 127026467
6-bromo-N-[(1S)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 95171151
dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 1039308
N-[2-(dimethylamino)ethyl]-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025789
4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
CID 127026082
[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027086
methyl 5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]pyridine-3-carboxylate
CID 164556584
methyl 5-fluoro-6-[[(1R)-1-phenylethyl]amino]pyridine-3-carboxylate
CID 156720982
1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 57390124
N-[3-[1-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]benzamide
CID 133409464

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate (CID 127024863) is methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate is COC(=O)c1cc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c(OC)c1.
What is the InChIKey of methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is TVZHKACIUDGIDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-14(15-8-6-5-7-9-15)27-22-17-12-20(32-23(17)26-13-25-22)21-18(29-2)10-16(24(28)31-4)11-19(21)30-3/h5-14H,1-4H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate?
methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate has a molecular weight of 449.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 127024863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).