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

C20H25N3O6S3 — CID 3529467

IUPACethyl 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
SMILESCCOC(=O)CSc1nc(SCC(=O)OCC)c2c3c(sc2n1)CN(C(=O)OCC)CC3
InChIInChI=1S/C20H25N3O6S3/c1-4-27-14(24)10-30-17-16-12-7-8-23(20(26)29-6-3)9-13(12)32-18(16)22-19(21-17)31-11-15(25)28-5-2/h4-11H2,1-3H3
InChIKeyBCXKLHKGTAYNPT-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.52
Rot. Bonds9

About 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

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 (PubChem CID 3529467) has the molecular formula C20H25N3O6S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID3529467
Molecular FormulaC20H25N3O6S3
Molecular Weight499.64 g/mol
Exact Mass499.09
IUPAC Nameethyl 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
SMILESCCOC(=O)CSc1nc(SCC(=O)OCC)c2c3c(sc2n1)CN(C(=O)OCC)CC3
InChIInChI=1S/C20H25N3O6S3/c1-4-27-14(24)10-30-17-16-12-7-8-23(20(26)29-6-3)9-13(12)32-18(16)22-19(21-17)31-11-15(25)28-5-2/h4-11H2,1-3H3
InChIKeyBCXKLHKGTAYNPT-UHFFFAOYSA-N
XLogP3.52
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
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 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 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
CID 9283057
2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2017182
ethyl 2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 9283056
2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 1130553
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 2-[[2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]acetate
CID 7130586
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
2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 23798928
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3c(sc2n1)CN(C(=O)OCC)CC3.
What is the InChIKey of 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?
The InChIKey is BCXKLHKGTAYNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S3/c1-4-27-14(24)10-30-17-16-12-7-8-23(20(26)29-6-3)9-13(12)32-18(16)22-19(21-17)31-11-15(25)28-5-2/h4-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 499.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3529467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).