tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate

C14H17NO2S2 — CID 116687089

IUPACtert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate
SMILESCc1ccsc1-c1cc(N)c(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H17NO2S2/c1-8-5-6-18-11(8)10-7-9(15)12(19-10)13(16)17-14(2,3)4/h5-7H,15H2,1-4H3
InChIKeyPRKOKSKXEIUOIO-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate

tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate (PubChem CID 116687089) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate
PubChem CID116687089
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Nametert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate
SMILESCc1ccsc1-c1cc(N)c(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H17NO2S2/c1-8-5-6-18-11(8)10-7-9(15)12(19-10)13(16)17-14(2,3)4/h5-7H,15H2,1-4H3
InChIKeyPRKOKSKXEIUOIO-UHFFFAOYSA-N
XLogP4.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.32
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-(3-methylthiophen-2-yl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate (CID 116687089) is tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate is Cc1ccsc1-c1cc(N)c(C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate?
The InChIKey is PRKOKSKXEIUOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-8-5-6-18-11(8)10-7-9(15)12(19-10)13(16)17-14(2,3)4/h5-7H,15H2,1-4H3.
What are the key properties of tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate?
tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 4.32, 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-(3-methylthiophen-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 116687089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).