21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione

C26H11N5O3S — CID 71114108

IUPAC21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
SMILESO=C1c2ccc3c(=O)n4c5nc6ccccc6nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C26H11N5O3S/c32-24-14-8-7-12-19-13(9-10-15(20(14)19)25(33)30(24)18-6-3-11-35-18)26(34)31-22(12)29-21-23(31)28-17-5-2-1-4-16(17)27-21/h1-11H
InChIKeyYMLALCFTELOGPG-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.40
Rot. Bonds1

About 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione

21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione (PubChem CID 71114108) has the molecular formula C26H11N5O3S and a molecular weight of 473.47 g/mol. Its IUPAC name is 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione.

Molecular Properties

Compound Name21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
PubChem CID71114108
Molecular FormulaC26H11N5O3S
Molecular Weight473.47 g/mol
Exact Mass473.06
IUPAC Name21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
SMILESO=C1c2ccc3c(=O)n4c5nc6ccccc6nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C26H11N5O3S/c32-24-14-8-7-12-19-13(9-10-15(20(14)19)25(33)30(24)18-6-3-11-35-18)26(34)31-22(12)29-21-23(31)28-17-5-2-1-4-16(17)27-21/h1-11H
InChIKeyYMLALCFTELOGPG-UHFFFAOYSA-N
XLogP4.40
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione with MolForge

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8,22-Difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
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Frequently Asked Questions

What is the IUPAC name of 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The IUPAC name of 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione (CID 71114108) is 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione.
What is the SMILES notation for 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The canonical SMILES for 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione is O=C1c2ccc3c(=O)n4c5nc6ccccc6nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1.
What is the InChIKey of 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
The InChIKey is YMLALCFTELOGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11N5O3S/c32-24-14-8-7-12-19-13(9-10-15(20(14)19)25(33)30(24)18-6-3-11-35-18)26(34)31-22(12)29-21-23(31)28-17-5-2-1-4-16(17)27-21/h1-11H.
What are the key properties of 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione?
21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione has a molecular weight of 473.47 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-thiophen-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione is sourced from PubChem (CID 71114108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).