5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C20H24N4O4S3 — CID 30796890

IUPAC5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)CC2)s1
InChIInChI=1S/C20H24N4O4S3/c1-13-4-5-17(29-13)31(27,28)24-10-8-22(9-11-24)16(25)6-7-23-12-21-19-18(20(23)26)14(2)15(3)30-19/h4-5,12H,6-11H2,1-3H3
InChIKeySYANKJFGDVLFTQ-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.37
Rot. Bonds5

About 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 30796890) has the molecular formula C20H24N4O4S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID30796890
Molecular FormulaC20H24N4O4S3
Molecular Weight480.64 g/mol
Exact Mass480.10
IUPAC Name5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)CC2)s1
InChIInChI=1S/C20H24N4O4S3/c1-13-4-5-17(29-13)31(27,28)24-10-8-22(9-11-24)16(25)6-7-23-12-21-19-18(20(23)26)14(2)15(3)30-19/h4-5,12H,6-11H2,1-3H3
InChIKeySYANKJFGDVLFTQ-UHFFFAOYSA-N
XLogP2.37
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36508997
5,6-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 18148182
3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 86905077
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41275065
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 47048144
3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31116302
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]propanamide
CID 39603363

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 30796890) is 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)CC2)s1.
What is the InChIKey of 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SYANKJFGDVLFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S3/c1-13-4-5-17(29-13)31(27,28)24-10-8-22(9-11-24)16(25)6-7-23-12-21-19-18(20(23)26)14(2)15(3)30-19/h4-5,12H,6-11H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 480.64 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30796890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).