propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate

C23H27N3O5S2 — CID 71471780

IUPACpropan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C23H27N3O5S2/c1-15(2)31-23(27)26-10-8-16(9-11-26)12-30-22-21-20(24-14-25-22)19(13-32-21)17-4-6-18(7-5-17)33(3,28)29/h4-7,13-16H,8-12H2,1-3H3
InChIKeyLVVJIMOOILRDCZ-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.40
Rot. Bonds6

About propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 71471780) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID71471780
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Namepropan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C23H27N3O5S2/c1-15(2)31-23(27)26-10-8-16(9-11-26)12-30-22-21-20(24-14-25-22)19(13-32-21)17-4-6-18(7-5-17)33(3,28)29/h4-7,13-16H,8-12H2,1-3H3
InChIKeyLVVJIMOOILRDCZ-UHFFFAOYSA-N
XLogP4.40
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 71471780) is propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1.
What is the InChIKey of propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is LVVJIMOOILRDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-15(2)31-23(27)26-10-8-16(9-11-26)12-30-22-21-20(24-14-25-22)19(13-32-21)17-4-6-18(7-5-17)33(3,28)29/h4-7,13-16H,8-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71471780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).