3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one

C25H32N6O5S2 — CID 46505204

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(C)CC4)c3c2=O)CC1
InChIInChI=1S/C25H32N6O5S2/c1-18-23(38(34,35)31-14-8-27(2)9-15-31)22-24(37-18)26-17-30(25(22)33)16-21(32)29-12-10-28(11-13-29)19-6-4-5-7-20(19)36-3/h4-7,17H,8-16H2,1-3H3
InChIKeyPLWOZTNAQKSESW-UHFFFAOYSA-N
MW560.70 g/mol
LogP1.06
Rot. Bonds6

About 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46505204) has the molecular formula C25H32N6O5S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
PubChem CID46505204
Molecular FormulaC25H32N6O5S2
Molecular Weight560.70 g/mol
Exact Mass560.19
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(C)CC4)c3c2=O)CC1
InChIInChI=1S/C25H32N6O5S2/c1-18-23(38(34,35)31-14-8-27(2)9-15-31)22-24(37-18)26-17-30(25(22)33)16-21(32)29-12-10-28(11-13-29)19-6-4-5-7-20(19)36-3/h4-7,17H,8-16H2,1-3H3
InChIKeyPLWOZTNAQKSESW-UHFFFAOYSA-N
XLogP1.06
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 15994132
5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 98183270
N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46504517
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4250141
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 15994654
3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 15987682
3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 5166999
N-[3-(N-ethyl-3-methylanilino)propyl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46504528
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46246287
N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46246220
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27007260

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one (CID 46505204) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(C)CC4)c3c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PLWOZTNAQKSESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5S2/c1-18-23(38(34,35)31-14-8-27(2)9-15-31)22-24(37-18)26-17-30(25(22)33)16-21(32)29-12-10-28(11-13-29)19-6-4-5-7-20(19)36-3/h4-7,17H,8-16H2,1-3H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 560.70 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46505204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).