ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C20H19N5O3S2 — CID 23914225

IUPACethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc(N)n2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C20H19N5O3S2/c1-2-28-18(27)15-13-8-7-11-5-3-4-6-12(11)16(13)30-17(15)24-14(26)9-29-20-23-10-22-19(21)25-20/h3-6,10H,2,7-9H2,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyJDUIFNGUAVMHDC-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23914225) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
PubChem CID23914225
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Nameethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncnc(N)n2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C20H19N5O3S2/c1-2-28-18(27)15-13-8-7-11-5-3-4-6-12(11)16(13)30-17(15)24-14(26)9-29-20-23-10-22-19(21)25-20/h3-6,10H,2,7-9H2,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyJDUIFNGUAVMHDC-UHFFFAOYSA-N
XLogP3.19
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
diethyl 3-methyl-5-[[2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 17095479
ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23746228
ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23889473
ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23830042
ethyl 2-[(2-methoxyacetyl)amino]-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094733
methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 91691049
ethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6469712
ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094939
[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916381
ethyl 2-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193198
ethyl 6-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17079061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23914225) is ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncnc(N)n2)sc2c1CCc1ccccc1-2.
What is the InChIKey of ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The InChIKey is JDUIFNGUAVMHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-2-28-18(27)15-13-8-7-11-5-3-4-6-12(11)16(13)30-17(15)24-14(26)9-29-20-23-10-22-19(21)25-20/h3-6,10H,2,7-9H2,1H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 441.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23914225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).