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

C19H20FN3OS2 — CID 2009327

IUPAC11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCN1CCc2c(sc3nc(SCc4ccc(F)cc4)n(C)c(=O)c23)C1
InChIInChI=1S/C19H20FN3OS2/c1-3-23-9-8-14-15(10-23)26-17-16(14)18(24)22(2)19(21-17)25-11-12-4-6-13(20)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyTXUXREKPHXZGJR-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.80
Rot. Bonds4

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

11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2009327) has the molecular formula C19H20FN3OS2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2009327
Molecular FormulaC19H20FN3OS2
Molecular Weight389.52 g/mol
Exact Mass389.10
IUPAC Name11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCN1CCc2c(sc3nc(SCc4ccc(F)cc4)n(C)c(=O)c23)C1
InChIInChI=1S/C19H20FN3OS2/c1-3-23-9-8-14-15(10-23)26-17-16(14)18(24)22(2)19(21-17)25-11-12-4-6-13(20)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyTXUXREKPHXZGJR-UHFFFAOYSA-N
XLogP3.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-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

2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
11-methyl-10-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 60524129
11-ethyl-4-(4-methylphenyl)-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849596
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169041
(7R)-2-[(4-fluorophenyl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170591
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
4-amino-11-ethyl-5-[(4-ethylphenoxy)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2021469
10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 43061101

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2009327) is 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-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 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCN1CCc2c(sc3nc(SCc4ccc(F)cc4)n(C)c(=O)c23)C1.
What is the InChIKey of 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is TXUXREKPHXZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS2/c1-3-23-9-8-14-15(10-23)26-17-16(14)18(24)22(2)19(21-17)25-11-12-4-6-13(20)7-5-12/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-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 389.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-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 2009327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).