tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

C22H26N4O4S2 — CID 57414342

IUPACtert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C22H26N4O4S2/c1-22(2,3)30-21(27)26-11-9-25(10-12-26)20-19-18(23-14-24-20)17(13-31-19)15-5-7-16(8-6-15)32(4,28)29/h5-8,13-14H,9-12H2,1-4H3
InChIKeyRVPQTVBEWJUOKJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 57414342) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID57414342
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Nametert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C22H26N4O4S2/c1-22(2,3)30-21(27)26-11-9-25(10-12-26)20-19-18(23-14-24-20)17(13-31-19)15-5-7-16(8-6-15)32(4,28)29/h5-8,13-14H,9-12H2,1-4H3
InChIKeyRVPQTVBEWJUOKJ-UHFFFAOYSA-N
XLogP3.82
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171998106
tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71471712
cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
CID 71472572
propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 71471780
tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 56591455
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate
CID 90440203
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 57414342) is tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1.
What is the InChIKey of tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RVPQTVBEWJUOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-22(2,3)30-21(27)26-11-9-25(10-12-26)20-19-18(23-14-24-20)17(13-31-19)15-5-7-16(8-6-15)32(4,28)29/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 57414342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).