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

C24H23N3O2S — CID 24878619

IUPACpropan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)OC(C)C)c3)cc12
InChIInChI=1S/C24H23N3O2S/c1-14(2)29-23(28)18-6-4-5-16(12-18)11-17-7-8-21-19(13-17)15(3)22(30-21)20-9-10-26-24(25)27-20/h4-10,12-14H,11H2,1-3H3,(H2,25,26,27)
InChIKeyLOPLFYHUFDUJIE-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.40
Rot. Bonds5

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

propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate (PubChem CID 24878619) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
PubChem CID24878619
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Namepropan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)OC(C)C)c3)cc12
InChIInChI=1S/C24H23N3O2S/c1-14(2)29-23(28)18-6-4-5-16(12-18)11-17-7-8-21-19(13-17)15(3)22(30-21)20-9-10-26-24(25)27-20/h4-10,12-14H,11H2,1-3H3,(H2,25,26,27)
InChIKeyLOPLFYHUFDUJIE-UHFFFAOYSA-N
XLogP5.40
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid
CID 24877597
3-[[2-(2-aminopyrimidin-4-yl)-3-methylthieno[2,3-c]pyridin-5-yl]methyl]phenol
CID 143616204
propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
CID 83970180
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
CID 135395328
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 28530510
propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172
propan-2-yl 1-carbamoylisoquinoline-6-carboxylate
CID 174898667
propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 17162390
methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 119313792

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate (CID 24878619) is propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)OC(C)C)c3)cc12.
What is the InChIKey of propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
The InChIKey is LOPLFYHUFDUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-14(2)29-23(28)18-6-4-5-16(12-18)11-17-7-8-21-19(13-17)15(3)22(30-21)20-9-10-26-24(25)27-20/h4-10,12-14H,11H2,1-3H3,(H2,25,26,27).
What are the key properties of propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate?
propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate has a molecular weight of 417.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate is sourced from PubChem (CID 24878619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).