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

C28H29N5O7S2 — CID 15994654

About 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

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 (PubChem CID 15994654) has the molecular formula C28H29N5O7S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 15994654
• Molecular Formula: C28H29N5O7S2
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.15
• IUPAC Name: 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
• SMILES: COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c23)CC1
• InChI: InChI=1S/C28H29N5O7S2/c1-18-26(42(36,37)33-11-9-31(10-12-33)20-5-3-4-6-21(20)38-2)25-27(41-18)29-17-32(28(25)35)16-24(34)30-19-7-8-22-23(15-19)40-14-13-39-22/h3-8,15,17H,9-14,16H2,1-2H3,(H,30,34)
• InChIKey: VPGSFCSLGGKALH-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c23)CC1.

What is the InChIKey of 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?

The InChIKey is VPGSFCSLGGKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7S2/c1-18-26(42(36,37)33-11-9-31(10-12-33)20-5-3-4-6-21(20)38-2)25-27(41-18)29-17-32(28(25)35)16-24(34)30-19-7-8-22-23(15-19)40-14-13-39-22/h3-8,15,17H,9-14,16H2,1-2H3,(H,30,34).

What are the key properties of 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?

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 has a molecular weight of 611.70 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 15994654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).