2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide

C23H28N6O3S — CID 3245650

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H28N6O3S/c1-16-17(2)33-22-21(16)23(32)29(15-26-22)14-19(30)25-9-5-7-20(31)28-12-10-27(11-13-28)18-6-3-4-8-24-18/h3-4,6,8,15H,5,7,9-14H2,1-2H3,(H,25,30)
InChIKeyACAOLJQYWNACPX-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.72
Rot. Bonds7

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide (PubChem CID 3245650) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide
PubChem CID3245650
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H28N6O3S/c1-16-17(2)33-22-21(16)23(32)29(15-26-22)14-19(30)25-9-5-7-20(31)28-12-10-27(11-13-28)18-6-3-4-8-24-18/h3-4,6,8,15H,5,7,9-14H2,1-2H3,(H,25,30)
InChIKeyACAOLJQYWNACPX-UHFFFAOYSA-N
XLogP1.72
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide (CID 3245650) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide is Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide?
The InChIKey is ACAOLJQYWNACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-16-17(2)33-22-21(16)23(32)29(15-26-22)14-19(30)25-9-5-7-20(31)28-12-10-27(11-13-28)18-6-3-4-8-24-18/h3-4,6,8,15H,5,7,9-14H2,1-2H3,(H,25,30).
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide is sourced from PubChem (CID 3245650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).