tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate

C16H21NO3S — CID 116687098

IUPACtert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate
SMILESCc1oc(C)c(-c2cc(N)c(C(=O)OC(C)(C)C)s2)c1C
InChIInChI=1S/C16H21NO3S/c1-8-9(2)19-10(3)13(8)12-7-11(17)14(21-12)15(18)20-16(4,5)6/h7H,17H2,1-6H3
InChIKeyPRYXRMGCQSAXKA-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate

tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate (PubChem CID 116687098) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate
PubChem CID116687098
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Nametert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate
SMILESCc1oc(C)c(-c2cc(N)c(C(=O)OC(C)(C)C)s2)c1C
InChIInChI=1S/C16H21NO3S/c1-8-9(2)19-10(3)13(8)12-7-11(17)14(21-12)15(18)20-16(4,5)6/h7H,17H2,1-6H3
InChIKeyPRYXRMGCQSAXKA-UHFFFAOYSA-N
XLogP4.47
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate (CID 116687098) is tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate is Cc1oc(C)c(-c2cc(N)c(C(=O)OC(C)(C)C)s2)c1C.
What is the InChIKey of tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate?
The InChIKey is PRYXRMGCQSAXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-8-9(2)19-10(3)13(8)12-7-11(17)14(21-12)15(18)20-16(4,5)6/h7H,17H2,1-6H3.
What are the key properties of tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate?
tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate is sourced from PubChem (CID 116687098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).