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

C16H10F2N2O2S2 — CID 54725581

IUPAC13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCc1ccc(-c2cc(C(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)s1
InChIInChI=1S/C16H10F2N2O2S2/c1-6-2-3-10(23-6)8-4-7(15(17)18)12-13-14(24-16(12)19-8)9(21)5-11(22)20-13/h2-5,15H,1H3,(H2,20,21,22)
InChIKeyZZDAPZFIIOIBFI-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.82
Rot. Bonds2

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

13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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 54725581) has the molecular formula C16H10F2N2O2S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID54725581
Molecular FormulaC16H10F2N2O2S2
Molecular Weight364.40 g/mol
Exact Mass364.02
IUPAC Name13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCc1ccc(-c2cc(C(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)s1
InChIInChI=1S/C16H10F2N2O2S2/c1-6-2-3-10(23-6)8-4-7(15(17)18)12-13-14(24-16(12)19-8)9(21)5-11(22)20-13/h2-5,15H,1H3,(H2,20,21,22)
InChIKeyZZDAPZFIIOIBFI-UHFFFAOYSA-N
XLogP4.82
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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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Related Compounds

13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54734659
6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54682086
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
6-hydroxy-11-pyridin-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54723221
11-(furan-2-yl)-6-hydroxy-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54697678
4-hydroxy-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
CID 142690981
1-butyl-4-(difluoromethyl)-3-methyl-6-(5-methylthiophen-2-yl)pyrazolo[5,4-b]pyridine
CID 19589194
15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
CID 54698350
(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
CID 95119223
6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
CID 54679921
ethane;7-hydroxy-2-methyl-4H-thieno[3,2-b]pyridin-5-one
CID 162759779
4-(5-methylthiophen-2-yl)-1H-pyrimidin-6-one
CID 136769371

Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 54725581) is 13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is Cc1ccc(-c2cc(C(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)s1.
What is the InChIKey of 13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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 ZZDAPZFIIOIBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O2S2/c1-6-2-3-10(23-6)8-4-7(15(17)18)12-13-14(24-16(12)19-8)9(21)5-11(22)20-13/h2-5,15H,1H3,(H2,20,21,22).
What are the key properties of 13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-2-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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 364.40 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-6-hydroxy-11-(5-methylthiophen-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 54725581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).