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

C14H21N3O4S — CID 169197786

IUPAC[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1csc(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21N3O4S/c1-9(18)21-17-12(15)10-7-11(22-8-10)5-6-16-13(19)20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H2,15,17)(H,16,19)
InChIKeyVBPUDEZYDXKNLW-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.00
Rot. Bonds5

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

[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate (PubChem CID 169197786) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
PubChem CID169197786
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1csc(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21N3O4S/c1-9(18)21-17-12(15)10-7-11(22-8-10)5-6-16-13(19)20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H2,15,17)(H,16,19)
InChIKeyVBPUDEZYDXKNLW-UHFFFAOYSA-N
XLogP2.00
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.00
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-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate with MolForge

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Related Compounds

[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
CID 174056696
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
CID 107252829
tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
CID 175926830
tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
CID 163226604
tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate
CID 154502422
tert-butyl N-[(5-ethylthiophen-3-yl)methyl]carbamate
CID 122608960
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(N'-methylsulfonylcarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172855404
tert-butyl N-[2-[4-(aminomethyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 138376888
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
CID 174056647
tert-butyl N-(5-propylthiophen-3-yl)carbamate
CID 114749418

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate (CID 169197786) is [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate is CC(=O)O/N=C(\N)c1csc(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is VBPUDEZYDXKNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9(18)21-17-12(15)10-7-11(22-8-10)5-6-16-13(19)20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H2,15,17)(H,16,19).
What are the key properties of [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 327.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 169197786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).