(2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one

C18H21BrN4O4S — CID 135059080

IUPAC(2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc([C@H](N=[N+]=[N-])[C@H](Br)C(=O)N2C3CC4CCC3(C4)CS2(=O)=O)cc1
InChIInChI=1S/C18H21BrN4O4S/c1-27-13-4-2-12(3-5-13)16(21-22-20)15(19)17(24)23-14-8-11-6-7-18(14,9-11)10-28(23,25)26/h2-5,11,14-16H,6-10H2,1H3/t11?,14?,15-,16-,18?/m0/s1
InChIKeyKXGQDBCALFSVDU-MAUWXVCCSA-N
MW469.36 g/mol
LogP3.54
Rot. Bonds5

About (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one

(2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 135059080) has the molecular formula C18H21BrN4O4S and a molecular weight of 469.36 g/mol. Its IUPAC name is (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID135059080
Molecular FormulaC18H21BrN4O4S
Molecular Weight469.36 g/mol
Exact Mass468.05
IUPAC Name(2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc([C@H](N=[N+]=[N-])[C@H](Br)C(=O)N2C3CC4CCC3(C4)CS2(=O)=O)cc1
InChIInChI=1S/C18H21BrN4O4S/c1-27-13-4-2-12(3-5-13)16(21-22-20)15(19)17(24)23-14-8-11-6-7-18(14,9-11)10-28(23,25)26/h2-5,11,14-16H,6-10H2,1H3/t11?,14?,15-,16-,18?/m0/s1
InChIKeyKXGQDBCALFSVDU-MAUWXVCCSA-N
XLogP3.54
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one (CID 135059080) is (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc([C@H](N=[N+]=[N-])[C@H](Br)C(=O)N2C3CC4CCC3(C4)CS2(=O)=O)cc1.
What is the InChIKey of (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is KXGQDBCALFSVDU-MAUWXVCCSA-N. The full InChI is InChI=1S/C18H21BrN4O4S/c1-27-13-4-2-12(3-5-13)16(21-22-20)15(19)17(24)23-14-8-11-6-7-18(14,9-11)10-28(23,25)26/h2-5,11,14-16H,6-10H2,1H3/t11?,14?,15-,16-,18?/m0/s1.
What are the key properties of (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one?
(2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 469.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 135059080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).