[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate

C13H18FN3O4S — CID 163225901

IUPAC[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1cc(CNC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C13H18FN3O4S/c1-7(18)21-17-11(15)9-5-8(22-10(9)14)6-16-12(19)20-13(2,3)4/h5H,6H2,1-4H3,(H2,15,17)(H,16,19)
InChIKeySJTZCNZPOGXNQC-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.10
Rot. Bonds4

About [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate

[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate (PubChem CID 163225901) has the molecular formula C13H18FN3O4S and a molecular weight of 331.37 g/mol. Its IUPAC name is [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
PubChem CID163225901
Molecular FormulaC13H18FN3O4S
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Name[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1cc(CNC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C13H18FN3O4S/c1-7(18)21-17-11(15)9-5-8(22-10(9)14)6-16-12(19)20-13(2,3)4/h5H,6H2,1-4H3,(H2,15,17)(H,16,19)
InChIKeySJTZCNZPOGXNQC-UHFFFAOYSA-N
XLogP2.10
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate with MolForge

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Related Compounds

tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate
CID 163225479
tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
CID 163225730
tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate
CID 163226112
tert-butyl N-[[5-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
CID 163226715
(4-Carbamimidoyl-5-fluorothiophen-2-yl)methylcarbamic acid
CID 169765194
[5-fluoro-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methylcarbamic acid
CID 169765248
tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172712993
[[Amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
CID 172812632
[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid
CID 174056737
[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
CID 174056773
tert-butyl N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
CID 163225115
tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
CID 22985433

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate (CID 163225901) is [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate is CC(=O)O/N=C(\N)c1cc(CNC(=O)OC(C)(C)C)sc1F.
What is the InChIKey of [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is SJTZCNZPOGXNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4S/c1-7(18)21-17-11(15)9-5-8(22-10(9)14)6-16-12(19)20-13(2,3)4/h5H,6H2,1-4H3,(H2,15,17)(H,16,19).
What are the key properties of [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate?
[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 331.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 163225901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).