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

C20H18N4O3S2 — CID 990381

IUPACethyl 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
SMILESCCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccccc2)CS4)C1
InChIInChI=1S/C20H18N4O3S2/c1-2-27-20(26)23-9-8-13-15(10-23)29-17-16(13)18(25)24-19(21-17)28-11-14(22-24)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyCPELRHBPFWDXHZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.33
Rot. Bonds2

About 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

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 (PubChem CID 990381) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID990381
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccccc2)CS4)C1
InChIInChI=1S/C20H18N4O3S2/c1-2-27-20(26)23-9-8-13-15(10-23)29-17-16(13)18(25)24-19(21-17)28-11-14(22-24)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyCPELRHBPFWDXHZ-UHFFFAOYSA-N
XLogP3.33
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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-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 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-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
N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide
CID 24533945
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
tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate
CID 68896637
ethyl 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 66592540
12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
CID 22590026
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-(4-fluorophenyl)-3,5-dioxo-6-phenacyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 2135448
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccccc2)CS4)C1.
What is the InChIKey of 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?
The InChIKey is CPELRHBPFWDXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-2-27-20(26)23-9-8-13-15(10-23)29-17-16(13)18(25)24-19(21-17)28-11-14(22-24)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 426.52 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 990381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).