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

C14H15N3O3S2 — CID 86209105

IUPACethyl 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
SMILESCCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)CCS4)C1
InChIInChI=1S/C14H15N3O3S2/c1-2-20-14(19)16-4-3-8-9(7-16)22-11-10(8)12(18)17-5-6-21-13(17)15-11/h2-7H2,1H3
InChIKeyNBGBYDPPNVBBKK-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.08
Rot. Bonds1

About 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

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 (PubChem CID 86209105) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID86209105
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)CCS4)C1
InChIInChI=1S/C14H15N3O3S2/c1-2-20-14(19)16-4-3-8-9(7-16)22-11-10(8)12(18)17-5-6-21-13(17)15-11/h2-7H2,1H3
InChIKeyNBGBYDPPNVBBKK-UHFFFAOYSA-N
XLogP2.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 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
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 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
ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 162657772
ethyl 4-benzyl-6-[(2-methylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 15944875
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
ethyl (5R,13R)-5-methyl-16-oxo-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-13-carboxylate
CID 26415289
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-propanoyl-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796150
ethyl 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 66592540
ethyl (5R)-3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7106047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)CCS4)C1.
What is the InChIKey of 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?
The InChIKey is NBGBYDPPNVBBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-2-20-14(19)16-4-3-8-9(7-16)22-11-10(8)12(18)17-5-6-21-13(17)15-11/h2-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 337.43 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).