tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate

C13H20N2O4S — CID 154013408

IUPACtert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1csc(COCCO)c1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(17)15-11(14)9-6-10(20-8-9)7-18-5-4-16/h6,8,16H,4-5,7H2,1-3H3,(H2,14,15,17)
InChIKeyOIFIAOGVHVWFBB-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.90
Rot. Bonds5

About tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate

tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate (PubChem CID 154013408) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate
PubChem CID154013408
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nametert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1csc(COCCO)c1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(17)15-11(14)9-6-10(20-8-9)7-18-5-4-16/h6,8,16H,4-5,7H2,1-3H3,(H2,14,15,17)
InChIKeyOIFIAOGVHVWFBB-UHFFFAOYSA-N
XLogP1.90
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate (CID 154013408) is tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)c1csc(COCCO)c1.
What is the InChIKey of tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate?
The InChIKey is OIFIAOGVHVWFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(17)15-11(14)9-6-10(20-8-9)7-18-5-4-16/h6,8,16H,4-5,7H2,1-3H3,(H2,14,15,17).
What are the key properties of tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate?
tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate has a molecular weight of 300.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate is sourced from PubChem (CID 154013408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).