(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone

C19H17BrN2OS — CID 1333149

IUPAC(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C19H17BrN2OS/c20-13-8-6-11(7-9-13)17(23)18-16(21)14-10-12-4-2-1-3-5-15(12)22-19(14)24-18/h6-10H,1-5,21H2
InChIKeyGRRTUCRNYVKIEB-UHFFFAOYSA-N
MW401.33 g/mol
LogP5.14
Rot. Bonds2

About (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone

(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone (PubChem CID 1333149) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone.

Molecular Properties

Compound Name(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
PubChem CID1333149
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C19H17BrN2OS/c20-13-8-6-11(7-9-13)17(23)18-16(21)14-10-12-4-2-1-3-5-15(12)22-19(14)24-18/h6-10H,1-5,21H2
InChIKeyGRRTUCRNYVKIEB-UHFFFAOYSA-N
XLogP5.14
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
The IUPAC name of (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone (CID 1333149) is (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone.
What is the SMILES notation for (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
The canonical SMILES for (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone is Nc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(cc12)CCCCC3.
What is the InChIKey of (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
The InChIKey is GRRTUCRNYVKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c20-13-8-6-11(7-9-13)17(23)18-16(21)14-10-12-4-2-1-3-5-15(12)22-19(14)24-18/h6-10H,1-5,21H2.
What are the key properties of (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone has a molecular weight of 401.33 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone is sourced from PubChem (CID 1333149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).