methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate

C22H19N3O2S — CID 24878618

IUPACmethyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKeyQWXVYOSGNIDFQD-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.63
Rot. Bonds4

About methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate

methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate (PubChem CID 24878618) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
PubChem CID24878618
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Namemethyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKeyQWXVYOSGNIDFQD-UHFFFAOYSA-N
XLogP4.63
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate with MolForge

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Related Compounds

4-(5-(3-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24740244
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
Ethyl 4-(1-benzothiophen-2-yl)-2-[methyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate
CID 44319885
4-((4-(Benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)benzoic acid
CID 44406486
3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
Ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate
CID 164619714
4-(5-(4-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878397
4-(5-(2-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878508
Methyl 7-[(9-benzyl-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]-1-benzothiophene-2-carboxylate
CID 68060122
US11839613, Example 414
CID 135380798
US11839613, Example 389
CID 135380799
US11839613, Example 364
CID 135381831

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate (CID 24878618) is methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate is COC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The InChIKey is QWXVYOSGNIDFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25).
What are the key properties of methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate has a molecular weight of 389.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate is sourced from PubChem (CID 24878618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).