[(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate

C13H18F3N3O3S2 — CID 163226067

IUPAC[(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1cc(CN[S@@](=O)C(C)(C)C)sc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S2/c1-7(20)22-19-11(17)9-5-8(23-10(9)13(14,15)16)6-18-24(21)12(2,3)4/h5,18H,6H2,1-4H3,(H2,17,19)/t24-/m0/s1
InChIKeyDBOSEROJUGXKBK-DEOSSOPVSA-N
MW385.43 g/mol
LogP2.50
Rot. Bonds5

About [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate

[(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate (PubChem CID 163226067) has the molecular formula C13H18F3N3O3S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
PubChem CID163226067
Molecular FormulaC13H18F3N3O3S2
Molecular Weight385.43 g/mol
Exact Mass385.07
IUPAC Name[(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1cc(CN[S@@](=O)C(C)(C)C)sc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S2/c1-7(20)22-19-11(17)9-5-8(23-10(9)13(14,15)16)6-18-24(21)12(2,3)4/h5,18H,6H2,1-4H3,(H2,17,19)/t24-/m0/s1
InChIKeyDBOSEROJUGXKBK-DEOSSOPVSA-N
XLogP2.50
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate (CID 163226067) is [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate is CC(=O)O/N=C(\N)c1cc(CN[S@@](=O)C(C)(C)C)sc1C(F)(F)F.
What is the InChIKey of [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is DBOSEROJUGXKBK-DEOSSOPVSA-N. The full InChI is InChI=1S/C13H18F3N3O3S2/c1-7(20)22-19-11(17)9-5-8(23-10(9)13(14,15)16)6-18-24(21)12(2,3)4/h5,18H,6H2,1-4H3,(H2,17,19)/t24-/m0/s1.
What are the key properties of [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
[(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 385.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 163226067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).