1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione

C25H22N4O3S — CID 5280243

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccsc3)ccnc12
InChIInChI=1S/C25H22N4O3S/c1-16-14-28(24(31)17-5-3-2-4-6-17)10-11-29(16)25(32)23(30)20-13-27-21-19(7-9-26-22(20)21)18-8-12-33-15-18/h2-9,12-13,15-16,27H,10-11,14H2,1H3/t16-/m1/s1
InChIKeyRHCDYYOIPVTSOJ-MRXNPFEDSA-N
MW458.54 g/mol
LogP3.85
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5280243) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID5280243
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccsc3)ccnc12
InChIInChI=1S/C25H22N4O3S/c1-16-14-28(24(31)17-5-3-2-4-6-17)10-11-29(16)25(32)23(30)20-13-27-21-19(7-9-26-22(20)21)18-8-12-33-15-18/h2-9,12-13,15-16,27H,10-11,14H2,1H3/t16-/m1/s1
InChIKeyRHCDYYOIPVTSOJ-MRXNPFEDSA-N
XLogP3.85
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (CID 5280243) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccsc3)ccnc12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is RHCDYYOIPVTSOJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-14-28(24(31)17-5-3-2-4-6-17)10-11-29(16)25(32)23(30)20-13-27-21-19(7-9-26-22(20)21)18-8-12-33-15-18/h2-9,12-13,15-16,27H,10-11,14H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 458.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5280243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).