4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine

C19H21BrN4O2S2 — CID 1466682

IUPAC4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H21BrN4O2S2/c1-12-13(2)27-19-17(12)18(21-14(3)22-19)23-8-10-24(11-9-23)28(25,26)16-6-4-15(20)5-7-16/h4-7H,8-11H2,1-3H3
InChIKeyWUCYLXGLCXJBPV-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.89
Rot. Bonds3

About 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine (PubChem CID 1466682) has the molecular formula C19H21BrN4O2S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
PubChem CID1466682
Molecular FormulaC19H21BrN4O2S2
Molecular Weight481.44 g/mol
Exact Mass480.03
IUPAC Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H21BrN4O2S2/c1-12-13(2)27-19-17(12)18(21-14(3)22-19)23-8-10-24(11-9-23)28(25,26)16-6-4-15(20)5-7-16/h4-7H,8-11H2,1-3H3
InChIKeyWUCYLXGLCXJBPV-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1276160
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 121035192
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31014988
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyrimidine
CID 36551128
4-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18190429
1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
CID 1027901
12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46817485
1-(4-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3264362

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine (CID 1466682) is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The InChIKey is WUCYLXGLCXJBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S2/c1-12-13(2)27-19-17(12)18(21-14(3)22-19)23-8-10-24(11-9-23)28(25,26)16-6-4-15(20)5-7-16/h4-7H,8-11H2,1-3H3.
What are the key properties of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine?
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine has a molecular weight of 481.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1466682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).