2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C18H22FN5O3S2 — CID 146195959

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(C#CCN3CCS(=O)(=O)CC3)s2)c1=O
InChIInChI=1S/C18H22FN5O3S2/c19-10-15(11-20)12-24-18(25)23(14-21-24)13-17-4-3-16(28-17)2-1-5-22-6-8-29(26,27)9-7-22/h3-4,10,14H,5-9,11-13,20H2/b15-10+
InChIKeyQVRFTFQIJDLNAU-XNTDXEJSSA-N
MW439.54 g/mol
LogP0.05
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195959) has the molecular formula C18H22FN5O3S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195959
Molecular FormulaC18H22FN5O3S2
Molecular Weight439.54 g/mol
Exact Mass439.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(C#CCN3CCS(=O)(=O)CC3)s2)c1=O
InChIInChI=1S/C18H22FN5O3S2/c19-10-15(11-20)12-24-18(25)23(14-21-24)13-17-4-3-16(28-17)2-1-5-22-6-8-29(26,27)9-7-22/h3-4,10,14H,5-9,11-13,20H2/b15-10+
InChIKeyQVRFTFQIJDLNAU-XNTDXEJSSA-N
XLogP0.05
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195959) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(C#CCN3CCS(=O)(=O)CC3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is QVRFTFQIJDLNAU-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H22FN5O3S2/c19-10-15(11-20)12-24-18(25)23(14-21-24)13-17-4-3-16(28-17)2-1-5-22-6-8-29(26,27)9-7-22/h3-4,10,14H,5-9,11-13,20H2/b15-10+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 439.54 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).