7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene

C24H14Br2N2OS — CID 177477395

IUPAC7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene
SMILESCOc1ccc(-c2sc3nc4c(Br)cccc4c-3c3[nH]c4c(Br)cccc4c23)cc1
InChIInChI=1S/C24H14Br2N2OS/c1-29-13-10-8-12(9-11-13)23-18-14-4-2-6-16(25)20(14)27-22(18)19-15-5-3-7-17(26)21(15)28-24(19)30-23/h2-11,27H,1H3
InChIKeyWIOZNFYISXXRNS-UHFFFAOYSA-N
MW538.26 g/mol
LogP8.24
Rot. Bonds2

About 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene

7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene (PubChem CID 177477395) has the molecular formula C24H14Br2N2OS and a molecular weight of 538.26 g/mol. Its IUPAC name is 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene.

Molecular Properties

Compound Name7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene
PubChem CID177477395
Molecular FormulaC24H14Br2N2OS
Molecular Weight538.26 g/mol
Exact Mass535.92
IUPAC Name7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene
SMILESCOc1ccc(-c2sc3nc4c(Br)cccc4c-3c3[nH]c4c(Br)cccc4c23)cc1
InChIInChI=1S/C24H14Br2N2OS/c1-29-13-10-8-12(9-11-13)23-18-14-4-2-6-16(25)20(14)27-22(18)19-15-5-3-7-17(26)21(15)28-24(19)30-23/h2-11,27H,1H3
InChIKeyWIOZNFYISXXRNS-UHFFFAOYSA-N
XLogP8.24
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.26
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene?
The IUPAC name of 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene (CID 177477395) is 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene.
What is the SMILES notation for 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene?
The canonical SMILES for 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene is COc1ccc(-c2sc3nc4c(Br)cccc4c-3c3[nH]c4c(Br)cccc4c23)cc1.
What is the InChIKey of 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene?
The InChIKey is WIOZNFYISXXRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br2N2OS/c1-29-13-10-8-12(9-11-13)23-18-14-4-2-6-16(25)20(14)27-22(18)19-15-5-3-7-17(26)21(15)28-24(19)30-23/h2-11,27H,1H3.
What are the key properties of 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene?
7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene has a molecular weight of 538.26 g/mol, XLogP of 8.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dibromo-12-(4-methoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,9,12,14(19),15,17-nonaene is sourced from PubChem (CID 177477395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).