4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione

C28H25N3O3S — CID 71113968

IUPAC4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
SMILESCCCCc1nc2c3ccc4c5c(ccc(c(=O)n2c1CCCC)c53)C(=O)N(c1cccs1)C4=O
InChIInChI=1S/C28H25N3O3S/c1-3-5-8-20-21(9-6-4-2)30-25(29-20)16-11-12-18-24-19(14-13-17(23(16)24)26(30)32)28(34)31(27(18)33)22-10-7-15-35-22/h7,10-15H,3-6,8-9H2,1-2H3
InChIKeyZXQUKIBSDHUZNL-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.99
Rot. Bonds7

About 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione

4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione (PubChem CID 71113968) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione.

Molecular Properties

Compound Name4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
PubChem CID71113968
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
SMILESCCCCc1nc2c3ccc4c5c(ccc(c(=O)n2c1CCCC)c53)C(=O)N(c1cccs1)C4=O
InChIInChI=1S/C28H25N3O3S/c1-3-5-8-20-21(9-6-4-2)30-25(29-20)16-11-12-18-24-19(14-13-17(23(16)24)26(30)32)28(34)31(27(18)33)22-10-7-15-35-22/h7,10-15H,3-6,8-9H2,1-2H3
InChIKeyZXQUKIBSDHUZNL-UHFFFAOYSA-N
XLogP5.99
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The IUPAC name of 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione (CID 71113968) is 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione.
What is the SMILES notation for 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The canonical SMILES for 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione is CCCCc1nc2c3ccc4c5c(ccc(c(=O)n2c1CCCC)c53)C(=O)N(c1cccs1)C4=O.
What is the InChIKey of 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The InChIKey is ZXQUKIBSDHUZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-3-5-8-20-21(9-6-4-2)30-25(29-20)16-11-12-18-24-19(14-13-17(23(16)24)26(30)32)28(34)31(27(18)33)22-10-7-15-35-22/h7,10-15H,3-6,8-9H2,1-2H3.
What are the key properties of 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione has a molecular weight of 483.59 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione is sourced from PubChem (CID 71113968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).