4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C21H14BrN3OS3 — CID 50770122

IUPAC4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3ncccc3c2nc(SCc2cccc(Br)c2)n1Cc1cccs1
InChIInChI=1S/C21H14BrN3OS3/c22-14-5-1-4-13(10-14)12-28-21-24-17-16-7-2-8-23-19(16)29-18(17)20(26)25(21)11-15-6-3-9-27-15/h1-10H,11-12H2
InChIKeyIGKVUGOXFKCANN-UHFFFAOYSA-N
MW500.47 g/mol
LogP6.17
Rot. Bonds5

About 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50770122) has the molecular formula C21H14BrN3OS3 and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID50770122
Molecular FormulaC21H14BrN3OS3
Molecular Weight500.47 g/mol
Exact Mass498.95
IUPAC Name4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3ncccc3c2nc(SCc2cccc(Br)c2)n1Cc1cccs1
InChIInChI=1S/C21H14BrN3OS3/c22-14-5-1-4-13(10-14)12-28-21-24-17-16-7-2-8-23-19(16)29-18(17)20(26)25(21)11-15-6-3-9-27-15/h1-10H,11-12H2
InChIKeyIGKVUGOXFKCANN-UHFFFAOYSA-N
XLogP6.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one 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 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50770122) is 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1c2sc3ncccc3c2nc(SCc2cccc(Br)c2)n1Cc1cccs1.
What is the InChIKey of 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is IGKVUGOXFKCANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3OS3/c22-14-5-1-4-13(10-14)12-28-21-24-17-16-7-2-8-23-19(16)29-18(17)20(26)25(21)11-15-6-3-9-27-15/h1-10H,11-12H2.
What are the key properties of 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 500.47 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 50770122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).