N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

C20H20BrN3O3S2 — CID 55975628

IUPACN-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCOc1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O3S2/c21-12-3-1-4-13(9-12)27-8-7-22-17(25)11-28-10-16-23-19(26)18-14-5-2-6-15(14)29-20(18)24-16/h1,3-4,9H,2,5-8,10-11H2,(H,22,25)(H,23,24,26)
InChIKeySRWCYICFSCSNSD-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.66
Rot. Bonds8

About N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (PubChem CID 55975628) has the molecular formula C20H20BrN3O3S2 and a molecular weight of 494.44 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
PubChem CID55975628
Molecular FormulaC20H20BrN3O3S2
Molecular Weight494.44 g/mol
Exact Mass493.01
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCOc1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O3S2/c21-12-3-1-4-13(9-12)27-8-7-22-17(25)11-28-10-16-23-19(26)18-14-5-2-6-15(14)29-20(18)24-16/h1,3-4,9H,2,5-8,10-11H2,(H,22,25)(H,23,24,26)
InChIKeySRWCYICFSCSNSD-UHFFFAOYSA-N
XLogP3.66
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (CID 55975628) is N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The InChIKey is SRWCYICFSCSNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S2/c21-12-3-1-4-13(9-12)27-8-7-22-17(25)11-28-10-16-23-19(26)18-14-5-2-6-15(14)29-20(18)24-16/h1,3-4,9H,2,5-8,10-11H2,(H,22,25)(H,23,24,26).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide has a molecular weight of 494.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55975628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).