4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H15F2N3OS — CID 174205985

IUPAC4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(c1cc(F)cc(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C17H15F2N3OS/c1-9(10-4-11(18)6-12(19)5-10)22-8-21-16-15(17(22)23)13-2-3-20-7-14(13)24-16/h4-6,8-9,20H,2-3,7H2,1H3
InChIKeyZIJNNAAWBMJSIB-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.99
Rot. Bonds2

About 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 174205985) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID174205985
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(c1cc(F)cc(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C17H15F2N3OS/c1-9(10-4-11(18)6-12(19)5-10)22-8-21-16-15(17(22)23)13-2-3-20-7-14(13)24-16/h4-6,8-9,20H,2-3,7H2,1H3
InChIKeyZIJNNAAWBMJSIB-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-Methyl-6-phenylthieno[2,3-d]pyrimidin-4(1H)-one
CID 673139
N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 71724899
ethyl 3-(4-fluorobenzyl)-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(4H)-carboxylate
CID 2816652
7-Benzyl-3,5,6,8-tetrahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
CID 693913
5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 711228
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-N-(2-phenylethyl)acetamide
CID 733158
3-benzyl-2-hydrazinyl-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 913034
7-benzyl-2-(dichloromethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 986648
N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide
CID 1453244
3-Cyclohexyl-7-methyl-2-((2-methylallyl)thio)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1882806
3-ethyl-2-((4-fluorobenzyl)thio)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1996728
N,N-diethyl[5-methyl-4-oxo-2-benzyl(3-hydrothiopheno[2,3-d]pyrimidin-6-yl)]car boxamide
CID 2108029

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 174205985) is 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(c1cc(F)cc(F)c1)n1cnc2sc3c(c2c1=O)CCNC3.
What is the InChIKey of 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is ZIJNNAAWBMJSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c1-9(10-4-11(18)6-12(19)5-10)22-8-21-16-15(17(22)23)13-2-3-20-7-14(13)24-16/h4-6,8-9,20H,2-3,7H2,1H3.
What are the key properties of 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 347.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 174205985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).