(10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C21H21N3O2S — CID 10915873

IUPAC(10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccsc3)N2C1=O
InChIInChI=1S/C21H21N3O2S/c1-2-3-9-23-20(25)17-11-15-14-6-4-5-7-16(14)22-18(15)19(24(17)21(23)26)13-8-10-27-12-13/h4-8,10,12,17,19,22H,2-3,9,11H2,1H3/t17-,19-/m1/s1
InChIKeyONHWNHRHBYIPEI-IEBWSBKVSA-N
MW379.49 g/mol
LogP4.31
Rot. Bonds4

About (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 10915873) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID10915873
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccsc3)N2C1=O
InChIInChI=1S/C21H21N3O2S/c1-2-3-9-23-20(25)17-11-15-14-6-4-5-7-16(14)22-18(15)19(24(17)21(23)26)13-8-10-27-12-13/h4-8,10,12,17,19,22H,2-3,9,11H2,1H3/t17-,19-/m1/s1
InChIKeyONHWNHRHBYIPEI-IEBWSBKVSA-N
XLogP4.31
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 10915873) is (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccsc3)N2C1=O.
What is the InChIKey of (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is ONHWNHRHBYIPEI-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-3-9-23-20(25)17-11-15-14-6-4-5-7-16(14)22-18(15)19(24(17)21(23)26)13-8-10-27-12-13/h4-8,10,12,17,19,22H,2-3,9,11H2,1H3/t17-,19-/m1/s1.
What are the key properties of (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 379.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 10915873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).