ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate

C20H22N4O2S2 — CID 1087479

IUPACethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C20H22N4O2S2/c1-2-26-16(25)12-27-20-22-18(21)17-14-8-9-24(10-13-6-4-3-5-7-13)11-15(14)28-19(17)23-20/h3-7H,2,8-12H2,1H3,(H2,21,22,23)
InChIKeyCHFJNJRUOPSOJW-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate

ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate (PubChem CID 1087479) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate
PubChem CID1087479
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C20H22N4O2S2/c1-2-26-16(25)12-27-20-22-18(21)17-14-8-9-24(10-13-6-4-3-5-7-13)11-15(14)28-19(17)23-20/h3-7H,2,8-12H2,1H3,(H2,21,22,23)
InChIKeyCHFJNJRUOPSOJW-UHFFFAOYSA-N
XLogP3.49
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate (CID 1087479) is ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3.
What is the InChIKey of ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate?
The InChIKey is CHFJNJRUOPSOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-2-26-16(25)12-27-20-22-18(21)17-14-8-9-24(10-13-6-4-3-5-7-13)11-15(14)28-19(17)23-20/h3-7H,2,8-12H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate?
ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate has a molecular weight of 414.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]acetate is sourced from PubChem (CID 1087479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).