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

C32H40N6O5S2 — CID 46504528

About 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

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 (PubChem CID 46504528) has the molecular formula C32H40N6O5S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 46504528
• Molecular Formula: C32H40N6O5S2
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.25
• IUPAC Name: 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
• SMILES: CCN(CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O)c1cccc(C)c1
• InChI: InChI=1S/C32H40N6O5S2/c1-5-35(25-11-8-10-23(2)20-25)15-9-14-33-28(39)21-37-22-34-31-29(32(37)40)30(24(3)44-31)45(41,42)38-18-16-36(17-19-38)26-12-6-7-13-27(26)43-4/h6-8,10-13,20,22H,5,9,14-19,21H2,1-4H3,(H,33,39)
• InChIKey: FXNHQBJXKMJYBE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O)c1cccc(C)c1.

What is the InChIKey of 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?

The InChIKey is FXNHQBJXKMJYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5S2/c1-5-35(25-11-8-10-23(2)20-25)15-9-14-33-28(39)21-37-22-34-31-29(32(37)40)30(24(3)44-31)45(41,42)38-18-16-36(17-19-38)26-12-6-7-13-27(26)43-4/h6-8,10-13,20,22H,5,9,14-19,21H2,1-4H3,(H,33,39).

What are the key properties of 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?

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 has a molecular weight of 652.84 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 46504528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).