1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C26H22N4O4S — CID 5280246

IUPAC1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESCC(=O)c1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1
InChIInChI=1S/C26H22N4O4S/c1-16(31)20-7-8-21(35-20)18-9-10-27-23-19(15-28-22(18)23)24(32)26(34)30-13-11-29(12-14-30)25(33)17-5-3-2-4-6-17/h2-10,15,28H,11-14H2,1H3
InChIKeyNCONCLVEVRMXHN-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.66
Rot. Bonds5

About 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5280246) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID5280246
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESCC(=O)c1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1
InChIInChI=1S/C26H22N4O4S/c1-16(31)20-7-8-21(35-20)18-9-10-27-23-19(15-28-22(18)23)24(32)26(34)30-13-11-29(12-14-30)25(33)17-5-3-2-4-6-17/h2-10,15,28H,11-14H2,1H3
InChIKeyNCONCLVEVRMXHN-UHFFFAOYSA-N
XLogP3.66
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 5280246) is 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is CC(=O)c1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1.
What is the InChIKey of 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is NCONCLVEVRMXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-16(31)20-7-8-21(35-20)18-9-10-27-23-19(15-28-22(18)23)24(32)26(34)30-13-11-29(12-14-30)25(33)17-5-3-2-4-6-17/h2-10,15,28H,11-14H2,1H3.
What are the key properties of 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 486.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5280246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).