N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C25H27N5O2S2 — CID 39982755

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N5O2S2/c31-22(26-8-9-28-10-12-29(13-11-28)15-19-5-2-1-3-6-19)16-30-18-27-24-23(25(30)32)20(17-34-24)21-7-4-14-33-21/h1-7,14,17-18H,8-13,15-16H2,(H,26,31)
InChIKeyAWJZPNKZPVZNID-UHFFFAOYSA-N
MW493.66 g/mol
LogP3.12
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 39982755) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID39982755
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N5O2S2/c31-22(26-8-9-28-10-12-29(13-11-28)15-19-5-2-1-3-6-19)16-30-18-27-24-23(25(30)32)20(17-34-24)21-7-4-14-33-21/h1-7,14,17-18H,8-13,15-16H2,(H,26,31)
InChIKeyAWJZPNKZPVZNID-UHFFFAOYSA-N
XLogP3.12
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 39982755) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is AWJZPNKZPVZNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c31-22(26-8-9-28-10-12-29(13-11-28)15-19-5-2-1-3-6-19)16-30-18-27-24-23(25(30)32)20(17-34-24)21-7-4-14-33-21/h1-7,14,17-18H,8-13,15-16H2,(H,26,31).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 493.66 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 39982755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).