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

C26H33N5O5S2 — CID 98183270

About 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

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 (PubChem CID 98183270) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98183270
• Molecular Formula: C26H33N5O5S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.19
• IUPAC Name: 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
• SMILES: COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)N4CCC[C@H](C)C4)c(=O)c23)CC1
• InChI: InChI=1S/C26H33N5O5S2/c1-18-7-6-10-29(15-18)22(32)16-30-17-27-25-23(26(30)33)24(19(2)37-25)38(34,35)31-13-11-28(12-14-31)20-8-4-5-9-21(20)36-3/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3/t18-/m0/s1
• InChIKey: YUFKODJTMPVBNT-SFHVURJKSA-N
• XLogP: 2.54
• TPSA: 105.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)N4CCC[C@H](C)C4)c(=O)c23)CC1.

What is the InChIKey of 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?

The InChIKey is YUFKODJTMPVBNT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-18-7-6-10-29(15-18)22(32)16-30-17-27-25-23(26(30)33)24(19(2)37-25)38(34,35)31-13-11-28(12-14-31)20-8-4-5-9-21(20)36-3/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3/t18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 559.71 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98183270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).