6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide

C14H16BrN5O3S — CID 59020415

IUPAC6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide
SMILESCOc1ccc2cc1Nc1ncc(Br)c(n1)NCCCNS2(=O)=O
InChIInChI=1S/C14H16BrN5O3S/c1-23-12-4-3-9-7-11(12)19-14-17-8-10(15)13(20-14)16-5-2-6-18-24(9,21)22/h3-4,7-8,18H,2,5-6H2,1H3,(H2,16,17,19,20)
InChIKeyDPAOJBOHDNPZRC-UHFFFAOYSA-N
MW414.29 g/mol
LogP2.09
Rot. Bonds1

About 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide

6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide (PubChem CID 59020415) has the molecular formula C14H16BrN5O3S and a molecular weight of 414.29 g/mol. Its IUPAC name is 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide.

Molecular Properties

Compound Name6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide
PubChem CID59020415
Molecular FormulaC14H16BrN5O3S
Molecular Weight414.29 g/mol
Exact Mass413.02
IUPAC Name6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide
SMILESCOc1ccc2cc1Nc1ncc(Br)c(n1)NCCCNS2(=O)=O
InChIInChI=1S/C14H16BrN5O3S/c1-23-12-4-3-9-7-11(12)19-14-17-8-10(15)13(20-14)16-5-2-6-18-24(9,21)22/h3-4,7-8,18H,2,5-6H2,1H3,(H2,16,17,19,20)
InChIKeyDPAOJBOHDNPZRC-UHFFFAOYSA-N
XLogP2.09
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide?
The IUPAC name of 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide (CID 59020415) is 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide.
What is the SMILES notation for 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide?
The canonical SMILES for 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide is COc1ccc2cc1Nc1ncc(Br)c(n1)NCCCNS2(=O)=O.
What is the InChIKey of 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide?
The InChIKey is DPAOJBOHDNPZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O3S/c1-23-12-4-3-9-7-11(12)19-14-17-8-10(15)13(20-14)16-5-2-6-18-24(9,21)22/h3-4,7-8,18H,2,5-6H2,1H3,(H2,16,17,19,20).
What are the key properties of 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide?
6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide has a molecular weight of 414.29 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide is sourced from PubChem (CID 59020415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).