4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C21H13F2N3O2S2 — CID 71802767

IUPAC4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3ncccc3c2nc(SCc2cc(F)ccc2F)n1Cc1ccco1
InChIInChI=1S/C21H13F2N3O2S2/c22-13-5-6-16(23)12(9-13)11-29-21-25-17-15-4-1-7-24-19(15)30-18(17)20(27)26(21)10-14-3-2-8-28-14/h1-9H,10-11H2
InChIKeyQXFRHMFPEBPGGN-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.22
Rot. Bonds5

About 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 71802767) has the molecular formula C21H13F2N3O2S2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID71802767
Molecular FormulaC21H13F2N3O2S2
Molecular Weight441.48 g/mol
Exact Mass441.04
IUPAC Name4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3ncccc3c2nc(SCc2cc(F)ccc2F)n1Cc1ccco1
InChIInChI=1S/C21H13F2N3O2S2/c22-13-5-6-16(23)12(9-13)11-29-21-25-17-15-4-1-7-24-19(15)30-18(17)20(27)26(21)10-14-3-2-8-28-14/h1-9H,10-11H2
InChIKeyQXFRHMFPEBPGGN-UHFFFAOYSA-N
XLogP5.22
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

3-Amino-N-(2-furanylmethyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide
CID 734374
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CID 163184874
7H-9-Thia-1,5,6,7-tetraazafluoren-8-one, 7-furan-2-ylmethyl-4-methoxymethyl-2-methyl-
CID 714434
2-ethyl-3-(2-furylmethyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 1416241
3-(2-furylmethyl)-8,8-dimethyl-2-propyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 1249221
2-(1,3-Benzothiazol-2-ylmethylsulfanyl)-3-(furan-2-ylmethyl)quinazolin-4-one
CID 2489851
[3-Amino-6-(2-furyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-morpholino-methanone
CID 76311104
3-(Furan-2-ylmethyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 3498668
3-amino-N-(2-furylmethyl)-6-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23904183
3-(((3-(4-Fluorobenzyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl)thio)methyl)-4-methoxybenzaldehyde
CID 27374116
4-{[2-(4-Ethoxyphenyl)-2-oxoethyl]sulfanyl}-5-[(4-fluorophenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769959
N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134823

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 71802767) is 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1c2sc3ncccc3c2nc(SCc2cc(F)ccc2F)n1Cc1ccco1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is QXFRHMFPEBPGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O2S2/c22-13-5-6-16(23)12(9-13)11-29-21-25-17-15-4-1-7-24-19(15)30-18(17)20(27)26(21)10-14-3-2-8-28-14/h1-9H,10-11H2.
What are the key properties of 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 441.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 71802767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).