tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate

C16H21NO2S2 — CID 116687171

IUPACtert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate
SMILESCc1cc(-c2sc(C(=O)OC(C)(C)C)c(N)c2C)sc1C
InChIInChI=1S/C16H21NO2S2/c1-8-7-11(20-10(8)3)13-9(2)12(17)14(21-13)15(18)19-16(4,5)6/h7H,17H2,1-6H3
InChIKeyDXZOBNPAJZVBKP-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.94
Rot. Bonds2

About tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate

tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate (PubChem CID 116687171) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate
PubChem CID116687171
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Nametert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate
SMILESCc1cc(-c2sc(C(=O)OC(C)(C)C)c(N)c2C)sc1C
InChIInChI=1S/C16H21NO2S2/c1-8-7-11(20-10(8)3)13-9(2)12(17)14(21-13)15(18)19-16(4,5)6/h7H,17H2,1-6H3
InChIKeyDXZOBNPAJZVBKP-UHFFFAOYSA-N
XLogP4.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.94
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-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate (CID 116687171) is tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate is Cc1cc(-c2sc(C(=O)OC(C)(C)C)c(N)c2C)sc1C.
What is the InChIKey of tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is DXZOBNPAJZVBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-8-7-11(20-10(8)3)13-9(2)12(17)14(21-13)15(18)19-16(4,5)6/h7H,17H2,1-6H3.
What are the key properties of tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate?
tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 4.94, 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-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 116687171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).