5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

C20H22N4O2S2 — CID 2686001

IUPAC5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C
InChIInChI=1S/C20H22N4O2S2/c1-15-16(2)27-20-18(15)19(21-14-22-20)23-9-11-24(12-10-23)28(25,26)13-8-17-6-4-3-5-7-17/h3-8,13-14H,9-12H2,1-2H3/b13-8+
InChIKeyQJEMUNBXYMXHNW-MDWZMJQESA-N
MW414.56 g/mol
LogP3.43
Rot. Bonds4

About 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 2686001) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID2686001
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C
InChIInChI=1S/C20H22N4O2S2/c1-15-16(2)27-20-18(15)19(21-14-22-20)23-9-11-24(12-10-23)28(25,26)13-8-17-6-4-3-5-7-17/h3-8,13-14H,9-12H2,1-2H3/b13-8+
InChIKeyQJEMUNBXYMXHNW-MDWZMJQESA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (CID 2686001) is 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is QJEMUNBXYMXHNW-MDWZMJQESA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-15-16(2)27-20-18(15)19(21-14-22-20)23-9-11-24(12-10-23)28(25,26)13-8-17-6-4-3-5-7-17/h3-8,13-14H,9-12H2,1-2H3/b13-8+.
What are the key properties of 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 414.56 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2686001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).