N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C19H15BrN4O2S3 — CID 155559185

IUPACN-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESO=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(Br)cc4)c23)C1
InChIInChI=1S/C19H15BrN4O2S3/c20-12-3-5-13(6-4-12)23-18-17-14-7-8-24(29(25,26)16-2-1-9-27-16)10-15(14)28-19(17)22-11-21-18/h1-6,9,11H,7-8,10H2,(H,21,22,23)
InChIKeyZHVDESWNSINTMY-UHFFFAOYSA-N
MW507.46 g/mol
LogP5.01
Rot. Bonds4

About N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 155559185) has the molecular formula C19H15BrN4O2S3 and a molecular weight of 507.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID155559185
Molecular FormulaC19H15BrN4O2S3
Molecular Weight507.46 g/mol
Exact Mass505.95
IUPAC NameN-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESO=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(Br)cc4)c23)C1
InChIInChI=1S/C19H15BrN4O2S3/c20-12-3-5-13(6-4-12)23-18-17-14-7-8-24(29(25,26)16-2-1-9-27-16)10-15(14)28-19(17)22-11-21-18/h1-6,9,11H,7-8,10H2,(H,21,22,23)
InChIKeyZHVDESWNSINTMY-UHFFFAOYSA-N
XLogP5.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 155559185) is N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(Br)cc4)c23)C1.
What is the InChIKey of N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is ZHVDESWNSINTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S3/c20-12-3-5-13(6-4-12)23-18-17-14-7-8-24(29(25,26)16-2-1-9-27-16)10-15(14)28-19(17)22-11-21-18/h1-6,9,11H,7-8,10H2,(H,21,22,23).
What are the key properties of N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 507.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 155559185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).