tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate

C16H19NO2S2 — CID 116687113

IUPACtert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate
SMILESCSc1ccccc1-c1cc(N)c(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H19NO2S2/c1-16(2,3)19-15(18)14-11(17)9-13(21-14)10-7-5-6-8-12(10)20-4/h5-9H,17H2,1-4H3
InChIKeyBNIZDBXHSWTZHX-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.67
Rot. Bonds3

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

tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate (PubChem CID 116687113) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate
PubChem CID116687113
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Nametert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate
SMILESCSc1ccccc1-c1cc(N)c(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H19NO2S2/c1-16(2,3)19-15(18)14-11(17)9-13(21-14)10-7-5-6-8-12(10)20-4/h5-9H,17H2,1-4H3
InChIKeyBNIZDBXHSWTZHX-UHFFFAOYSA-N
XLogP4.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate
CID 116687077
tert-butyl 3-amino-5-(2,5-dimethylfuran-3-yl)thiophene-2-carboxylate
CID 116687017
tert-butyl 3-amino-5-(3-methylthiophen-2-yl)thiophene-2-carboxylate
CID 116687089
methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43155499
tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate
CID 116687098
methyl 3-amino-5-(3-chloro-2-fluorophenyl)thiophene-2-carboxylate
CID 81266303
3-amino-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 83035559
2-(carbamoylamino)-5-(2-methylsulfanylphenyl)thiophene-3-carboxamide
CID 56959661
3-amino-5-(2-methylsulfanylphenyl)benzoic acid
CID 53226358
tert-butyl 3-amino-4-(2-hydroxyphenyl)benzoate
CID 70699579
methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate
CID 43155528
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate (CID 116687113) is tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate is CSc1ccccc1-c1cc(N)c(C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate?
The InChIKey is BNIZDBXHSWTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-16(2,3)19-15(18)14-11(17)9-13(21-14)10-7-5-6-8-12(10)20-4/h5-9H,17H2,1-4H3.
What are the key properties of tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate?
tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 4.67, 3 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-methylsulfanylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 116687113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).