2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C15H19N3O2S2 — CID 2058905

IUPAC2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCCCCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H19N3O2S2/c1-2-3-7-18-14(20)12-9-5-4-6-10(9)22-13(12)17-15(18)21-8-11(16)19/h2-8H2,1H3,(H2,16,19)
InChIKeyRCYKWCCYZFEEKE-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.32
Rot. Bonds6

About 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 2058905) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID2058905
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCCCCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H19N3O2S2/c1-2-3-7-18-14(20)12-9-5-4-6-10(9)22-13(12)17-15(18)21-8-11(16)19/h2-8H2,1H3,(H2,16,19)
InChIKeyRCYKWCCYZFEEKE-UHFFFAOYSA-N
XLogP2.32
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 2058905) is 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is CCCCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is RCYKWCCYZFEEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-2-3-7-18-14(20)12-9-5-4-6-10(9)22-13(12)17-15(18)21-8-11(16)19/h2-8H2,1H3,(H2,16,19).
What are the key properties of 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 337.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-butyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 2058905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).