3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

C19H20N4O4S2 — CID 55496829

IUPAC3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)CC1
InChIInChI=1S/C19H20N4O4S2/c1-29(26,27)23-9-7-21(8-10-23)17(24)12-22-13-20-15-11-16(28-18(15)19(22)25)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3
InChIKeyCGUWIPWZRHPHBI-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.23
Rot. Bonds4

About 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 55496829) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID55496829
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)CC1
InChIInChI=1S/C19H20N4O4S2/c1-29(26,27)23-9-7-21(8-10-23)17(24)12-22-13-20-15-11-16(28-18(15)19(22)25)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3
InChIKeyCGUWIPWZRHPHBI-UHFFFAOYSA-N
XLogP1.23
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 55496829) is 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is CS(=O)(=O)N1CCN(C(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)CC1.
What is the InChIKey of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is CGUWIPWZRHPHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-29(26,27)23-9-7-21(8-10-23)17(24)12-22-13-20-15-11-16(28-18(15)19(22)25)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55496829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).