propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H28N4O5S — CID 46480829

IUPACpropan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)CN(C)c3ncccn3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C22H28N4O5S/c1-13(2)31-21(29)19-15-7-6-14(3)10-16(15)32-20(19)25-17(27)12-30-18(28)11-26(4)22-23-8-5-9-24-22/h5,8-9,13-14H,6-7,10-12H2,1-4H3,(H,25,27)
InChIKeyYJJFGQDYSVJKRX-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.85
Rot. Bonds8

About propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46480829) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46480829
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Namepropan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)CN(C)c3ncccn3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C22H28N4O5S/c1-13(2)31-21(29)19-15-7-6-14(3)10-16(15)32-20(19)25-17(27)12-30-18(28)11-26(4)22-23-8-5-9-24-22/h5,8-9,13-14H,6-7,10-12H2,1-4H3,(H,25,27)
InChIKeyYJJFGQDYSVJKRX-UHFFFAOYSA-N
XLogP2.85
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985602
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554288
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl 2-[[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4006776
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5145597
propan-2-yl 2-[[2-[4-(acetamidomethyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46818963
propan-2-yl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3280833
propan-2-yl 6-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3654721
propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3647375

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46480829) is propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)COC(=O)CN(C)c3ncccn3)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YJJFGQDYSVJKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-13(2)31-21(29)19-15-7-6-14(3)10-16(15)32-20(19)25-17(27)12-30-18(28)11-26(4)22-23-8-5-9-24-22/h5,8-9,13-14H,6-7,10-12H2,1-4H3,(H,25,27).
What are the key properties of propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46480829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).