ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

C15H16N4O3S2 — CID 155813236

IUPACethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESC#CCSc1nc2sc3c(c2c(=O)n1N)CCN(C(=O)OCC)C3
InChIInChI=1S/C15H16N4O3S2/c1-3-7-23-14-17-12-11(13(20)19(14)16)9-5-6-18(8-10(9)24-12)15(21)22-4-2/h1H,4-8,16H2,2H3
InChIKeyIJJDGKPQZMQISN-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.41
Rot. Bonds3

About ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 155813236) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID155813236
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Nameethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESC#CCSc1nc2sc3c(c2c(=O)n1N)CCN(C(=O)OCC)C3
InChIInChI=1S/C15H16N4O3S2/c1-3-7-23-14-17-12-11(13(20)19(14)16)9-5-6-18(8-10(9)24-12)15(21)22-4-2/h1H,4-8,16H2,2H3
InChIKeyIJJDGKPQZMQISN-UHFFFAOYSA-N
XLogP1.41
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate with MolForge

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Related Compounds

ethyl 16-oxo-8,12-dithia-5,10,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-5-carboxylate
CID 86209105
ethyl 3,5-bis[(2-ethoxy-2-oxoethyl)sulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 3529467
ethyl 9-oxo-6-phenyl-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate
CID 990381
ethyl 3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 15512585
4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-pent-4-ynoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 138750896
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
ethyl 4-[4-(4-chlorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]piperazine-1-carboxylate
CID 2017144
13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid
CID 54332484
11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424129
11-acetyl-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424154
2-[[11-acetyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 50799847
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 50799609

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The IUPAC name of ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 155813236) is ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The canonical SMILES for ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is C#CCSc1nc2sc3c(c2c(=O)n1N)CCN(C(=O)OCC)C3.
What is the InChIKey of ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is IJJDGKPQZMQISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-3-7-23-14-17-12-11(13(20)19(14)16)9-5-6-18(8-10(9)24-12)15(21)22-4-2/h1H,4-8,16H2,2H3.
What are the key properties of ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-oxo-5-prop-2-ynylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is sourced from PubChem (CID 155813236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).