(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone

C17H13BrN2OS — CID 1067965

IUPAC(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C17H13BrN2OS/c18-11-6-4-9(5-7-11)15(21)16-14(19)12-8-10-2-1-3-13(10)20-17(12)22-16/h4-8H,1-3,19H2
InChIKeyHVXSMCXDWFNTCL-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.36
Rot. Bonds2

About (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone

(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone (PubChem CID 1067965) has the molecular formula C17H13BrN2OS and a molecular weight of 373.28 g/mol. Its IUPAC name is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone.

Molecular Properties

Compound Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
PubChem CID1067965
Molecular FormulaC17H13BrN2OS
Molecular Weight373.28 g/mol
Exact Mass371.99
IUPAC Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(cc12)CCC3
InChIInChI=1S/C17H13BrN2OS/c18-11-6-4-9(5-7-11)15(21)16-14(19)12-8-10-2-1-3-13(10)20-17(12)22-16/h4-8H,1-3,19H2
InChIKeyHVXSMCXDWFNTCL-UHFFFAOYSA-N
XLogP4.36
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.36
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[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
The IUPAC name of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone (CID 1067965) is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone.
What is the SMILES notation for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
The canonical SMILES for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone is Nc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(cc12)CCC3.
What is the InChIKey of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
The InChIKey is HVXSMCXDWFNTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2OS/c18-11-6-4-9(5-7-11)15(21)16-14(19)12-8-10-2-1-3-13(10)20-17(12)22-16/h4-8H,1-3,19H2.
What are the key properties of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone?
(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone has a molecular weight of 373.28 g/mol, XLogP of 4.36, 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[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone is sourced from PubChem (CID 1067965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).