N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide

C30H34N5O6S+ — CID 73326985

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide (PubChem CID 73326985) has the molecular formula C30H34N5O6S+ and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide
• PubChem CID: 73326985
• Molecular Formula: C30H34N5O6S+
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide
• SMILES: COc1ccc(CCNC(=O)CN2C(=O)C3SC=CC3=[N+](CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C30H33N5O6S/c1-40-24-9-8-21(18-25(24)41-2)10-12-31-26(36)19-35-29(38)28-23(11-17-42-28)34(30(35)39)20-27(37)33-15-13-32(14-16-33)22-6-4-3-5-7-22/h3-9,11,17-18,28H,10,12-16,19-20H2,1-2H3/p+1
• InChIKey: UVQWDJFYOROAOQ-UHFFFAOYSA-O
• XLogP: 1.76
• TPSA: 111.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide (CID 73326985) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)C3SC=CC3=[N+](CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide?

The InChIKey is UVQWDJFYOROAOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N5O6S/c1-40-24-9-8-21(18-25(24)41-2)10-12-31-26(36)19-35-29(38)28-23(11-17-42-28)34(30(35)39)20-27(37)33-15-13-32(14-16-33)22-6-4-3-5-7-22/h3-9,11,17-18,28H,10,12-16,19-20H2,1-2H3/p+1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide has a molecular weight of 592.70 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide is sourced from PubChem (CID 73326985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).