(10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C21H20BrN3O2S — CID 71530881

IUPAC(10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O
InChIInChI=1S/C21H20BrN3O2S/c1-21(2,3)25-19(26)14-10-12-11-6-4-5-7-13(11)23-17(12)18(24(14)20(25)27)15-8-9-16(22)28-15/h4-9,14,18,23H,10H2,1-3H3/t14-,18-/m1/s1
InChIKeyDOWPEHFYPVPEDM-RDTXWAMCSA-N
MW458.38 g/mol
LogP5.07
Rot. Bonds1

About (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 71530881) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-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(10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID71530881
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name(10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O
InChIInChI=1S/C21H20BrN3O2S/c1-21(2,3)25-19(26)14-10-12-11-6-4-5-7-13(11)23-17(12)18(24(14)20(25)27)15-8-9-16(22)28-15/h4-9,14,18,23H,10H2,1-3H3/t14-,18-/m1/s1
InChIKeyDOWPEHFYPVPEDM-RDTXWAMCSA-N
XLogP5.07
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.07
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 (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R,15R)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 71530753
(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 50940682
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
(2R,8S)-2-(4-bromophenyl)-6-tert-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71534627
13-cyclopropyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500624
10-methyl-13-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 25062602
(10S,15R)-10-(4-methoxyphenyl)-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 1259399
(10R,15R)-13-butyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10915714
(2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 50941551
4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
CID 4966438
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 158954132

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-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 (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 71530881) is (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-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 (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-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 (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O.
What is the InChIKey of (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is DOWPEHFYPVPEDM-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-21(2,3)25-19(26)14-10-12-11-6-4-5-7-13(11)23-17(12)18(24(14)20(25)27)15-8-9-16(22)28-15/h4-9,14,18,23H,10H2,1-3H3/t14-,18-/m1/s1.
What are the key properties of (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-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 458.38 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-10-(5-bromothiophen-2-yl)-13-tert-butyl-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 71530881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).