4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C26H18N8O4S2 — CID 102155824

IUPAC4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCOc1nc2c(sc3nccnc32)c(=O)n1-c1ccc(-n2c(OCC)nc3c(sc4nccnc43)c2=O)cc1
InChIInChI=1S/C26H18N8O4S2/c1-3-37-25-31-15-17-21(29-11-9-27-17)39-19(15)23(35)33(25)13-5-7-14(8-6-13)34-24(36)20-16(32-26(34)38-4-2)18-22(40-20)30-12-10-28-18/h5-12H,3-4H2,1-2H3
InChIKeyVQDXTPNKKBXVQD-UHFFFAOYSA-N
MW570.62 g/mol
LogP3.89
Rot. Bonds6

About 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 102155824) has the molecular formula C26H18N8O4S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID102155824
Molecular FormulaC26H18N8O4S2
Molecular Weight570.62 g/mol
Exact Mass570.09
IUPAC Name4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCOc1nc2c(sc3nccnc32)c(=O)n1-c1ccc(-n2c(OCC)nc3c(sc4nccnc43)c2=O)cc1
InChIInChI=1S/C26H18N8O4S2/c1-3-37-25-31-15-17-21(29-11-9-27-17)39-19(15)23(35)33(25)13-5-7-14(8-6-13)34-24(36)20-16(32-26(34)38-4-2)18-22(40-20)30-12-10-28-18/h5-12H,3-4H2,1-2H3
InChIKeyVQDXTPNKKBXVQD-UHFFFAOYSA-N
XLogP3.89
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

4-ethoxy-5-[3-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155835
4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155822
14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
CID 24796220
5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155829
2-ethoxy-3-phenylquinazolin-4-one
CID 71404213
4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 71191084
13-(dimethylamino)-5-(4-ethylphenyl)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11501465
4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11654379
8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
CID 159088505
5-(3,4-dimethylphenyl)-13-(ethylamino)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160306
ethyl (1Z)-N-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)ethanimidate
CID 41089993
2-ethoxy-6-hydroxy-3-phenylpyrimidin-4-one
CID 137194939

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 102155824) is 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCOc1nc2c(sc3nccnc32)c(=O)n1-c1ccc(-n2c(OCC)nc3c(sc4nccnc43)c2=O)cc1.
What is the InChIKey of 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is VQDXTPNKKBXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N8O4S2/c1-3-37-25-31-15-17-21(29-11-9-27-17)39-19(15)23(35)33(25)13-5-7-14(8-6-13)34-24(36)20-16(32-26(34)38-4-2)18-22(40-20)30-12-10-28-18/h5-12H,3-4H2,1-2H3.
What are the key properties of 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 570.62 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 102155824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).