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

C18H19FN4O2S2 — CID 1466659

IUPAC4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C
InChIInChI=1S/C18H19FN4O2S2/c1-12-13(2)26-18-16(12)17(20-11-21-18)22-7-9-23(10-8-22)27(24,25)15-5-3-14(19)4-6-15/h3-6,11H,7-10H2,1-2H3
InChIKeyDGJHXQSBRSJUQL-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.96
Rot. Bonds3

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

4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 1466659) has the molecular formula C18H19FN4O2S2 and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID1466659
Molecular FormulaC18H19FN4O2S2
Molecular Weight406.51 g/mol
Exact Mass406.09
IUPAC Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C
InChIInChI=1S/C18H19FN4O2S2/c1-12-13(2)26-18-16(12)17(20-11-21-18)22-7-9-23(10-8-22)27(24,25)15-5-3-14(19)4-6-15/h3-6,11H,7-10H2,1-2H3
InChIKeyDGJHXQSBRSJUQL-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 1466659) is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is DGJHXQSBRSJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S2/c1-12-13(2)26-18-16(12)17(20-11-21-18)22-7-9-23(10-8-22)27(24,25)15-5-3-14(19)4-6-15/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 406.51 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1466659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).