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

C25H25N5O2S2 — CID 6213307

IUPAC5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(-c3cccnc3)nc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C
InChIInChI=1S/C25H25N5O2S2/c1-18-19(2)33-25-22(18)24(27-23(28-25)21-9-6-11-26-17-21)29-12-14-30(15-13-29)34(31,32)16-10-20-7-4-3-5-8-20/h3-11,16-17H,12-15H2,1-2H3/b16-10+
InChIKeyJSQBBUVWYNZQOC-MHWRWJLKSA-N
MW491.64 g/mol
LogP4.49
Rot. Bonds5

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

5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine (PubChem CID 6213307) has the molecular formula C25H25N5O2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine
PubChem CID6213307
Molecular FormulaC25H25N5O2S2
Molecular Weight491.64 g/mol
Exact Mass491.14
IUPAC Name5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(-c3cccnc3)nc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C
InChIInChI=1S/C25H25N5O2S2/c1-18-19(2)33-25-22(18)24(27-23(28-25)21-9-6-11-26-17-21)29-12-14-30(15-13-29)34(31,32)16-10-20-7-4-3-5-8-20/h3-11,16-17H,12-15H2,1-2H3/b16-10+
InChIKeyJSQBBUVWYNZQOC-MHWRWJLKSA-N
XLogP4.49
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine (CID 6213307) is 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine is Cc1sc2nc(-c3cccnc3)nc(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]-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The InChIKey is JSQBBUVWYNZQOC-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H25N5O2S2/c1-18-19(2)33-25-22(18)24(27-23(28-25)21-9-6-11-26-17-21)29-12-14-30(15-13-29)34(31,32)16-10-20-7-4-3-5-8-20/h3-11,16-17H,12-15H2,1-2H3/b16-10+.
What are the key properties of 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine has a molecular weight of 491.64 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 6213307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).