ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C19H23FN4O2S — CID 143300386

IUPACethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESC=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CN1CCSC21.CC
InChIInChI=1S/C17H17FN4O2S.C2H6/c1-10(19-8-11-2-4-12(18)5-3-11)13-14(23)16(24)22-9-21-6-7-25-17(21)15(22)20-13;1-2/h2-5,17,19,23H,1,6-9H2;1-2H3
InChIKeyMSKIKXSTZMPLGI-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.89
Rot. Bonds4

About ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 143300386) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Nameethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID143300386
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Nameethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESC=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CN1CCSC21.CC
InChIInChI=1S/C17H17FN4O2S.C2H6/c1-10(19-8-11-2-4-12(18)5-3-11)13-14(23)16(24)22-9-21-6-7-25-17(21)15(22)20-13;1-2/h2-5,17,19,23H,1,6-9H2;1-2H3
InChIKeyMSKIKXSTZMPLGI-UHFFFAOYSA-N
XLogP2.89
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 143300386) is ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is C=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CN1CCSC21.CC.
What is the InChIKey of ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is MSKIKXSTZMPLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S.C2H6/c1-10(19-8-11-2-4-12(18)5-3-11)13-14(23)16(24)22-9-21-6-7-25-17(21)15(22)20-13;1-2/h2-5,17,19,23H,1,6-9H2;1-2H3.
What are the key properties of ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 390.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-[1-[(4-fluorophenyl)methylamino]ethenyl]-10-hydroxy-3-thia-6,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 143300386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).