13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C20H11FN2O2S2 — CID 54679925

IUPAC13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESO=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2[nH]1
InChIInChI=1S/C20H11FN2O2S2/c21-11-5-3-10(4-6-11)12-8-13(15-2-1-7-26-15)22-20-17(12)18-19(27-20)14(24)9-16(25)23-18/h1-9H,(H2,23,24,25)
InChIKeyNDYXNTSJCWSSKB-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.38
Rot. Bonds2

About 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 54679925) has the molecular formula C20H11FN2O2S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID54679925
Molecular FormulaC20H11FN2O2S2
Molecular Weight394.45 g/mol
Exact Mass394.02
IUPAC Name13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESO=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2[nH]1
InChIInChI=1S/C20H11FN2O2S2/c21-11-5-3-10(4-6-11)12-8-13(15-2-1-7-26-15)22-20-17(12)18-19(27-20)14(24)9-16(25)23-18/h1-9H,(H2,23,24,25)
InChIKeyNDYXNTSJCWSSKB-UHFFFAOYSA-N
XLogP5.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 54679925) is 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is O=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2[nH]1.
What is the InChIKey of 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is NDYXNTSJCWSSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN2O2S2/c21-11-5-3-10(4-6-11)12-8-13(15-2-1-7-26-15)22-20-17(12)18-19(27-20)14(24)9-16(25)23-18/h1-9H,(H2,23,24,25).
What are the key properties of 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 394.45 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-fluorophenyl)-6-hydroxy-11-thiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 54679925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).