5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione

C24H33N5O3S2 — CID 152882807

IUPAC5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
SMILESCc1ccc2nc1C1=NC(C)(CS1)C(=O)NC(C(C)C)C(=O)NC(/C=C/CCS)CC(=O)NC2
InChIInChI=1S/C24H33N5O3S2/c1-14(2)19-21(31)27-16(7-5-6-10-33)11-18(30)25-12-17-9-8-15(3)20(26-17)22-29-24(4,13-34-22)23(32)28-19/h5,7-9,14,16,19,33H,6,10-13H2,1-4H3,(H,25,30)(H,27,31)(H,28,32)/b7-5+
InChIKeyUBURYZURZISZGW-FNORWQNLSA-N
MW503.69 g/mol
LogP2.16
Rot. Bonds4

About 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione

5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione (PubChem CID 152882807) has the molecular formula C24H33N5O3S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione.

Molecular Properties

Compound Name5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
PubChem CID152882807
Molecular FormulaC24H33N5O3S2
Molecular Weight503.69 g/mol
Exact Mass503.20
IUPAC Name5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
SMILESCc1ccc2nc1C1=NC(C)(CS1)C(=O)NC(C(C)C)C(=O)NC(/C=C/CCS)CC(=O)NC2
InChIInChI=1S/C24H33N5O3S2/c1-14(2)19-21(31)27-16(7-5-6-10-33)11-18(30)25-12-17-9-8-15(3)20(26-17)22-29-24(4,13-34-22)23(32)28-19/h5,7-9,14,16,19,33H,6,10-13H2,1-4H3,(H,25,30)(H,27,31)(H,28,32)/b7-5+
InChIKeyUBURYZURZISZGW-FNORWQNLSA-N
XLogP2.16
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
The IUPAC name of 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione (CID 152882807) is 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione.
What is the SMILES notation for 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
The canonical SMILES for 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione is Cc1ccc2nc1C1=NC(C)(CS1)C(=O)NC(C(C)C)C(=O)NC(/C=C/CCS)CC(=O)NC2.
What is the InChIKey of 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
The InChIKey is UBURYZURZISZGW-FNORWQNLSA-N. The full InChI is InChI=1S/C24H33N5O3S2/c1-14(2)19-21(31)27-16(7-5-6-10-33)11-18(30)25-12-17-9-8-15(3)20(26-17)22-29-24(4,13-34-22)23(32)28-19/h5,7-9,14,16,19,33H,6,10-13H2,1-4H3,(H,25,30)(H,27,31)(H,28,32)/b7-5+.
What are the key properties of 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione?
5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione has a molecular weight of 503.69 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,19-dimethyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione is sourced from PubChem (CID 152882807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).