tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate

C16H17N3O2S — CID 71255898

IUPACtert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2nc3ccccc3[nH]2)csc1N
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)21-15(20)12-9(8-22-13(12)17)14-18-10-6-4-5-7-11(10)19-14/h4-8H,17H2,1-3H3,(H,18,19)
InChIKeyURIKUDSOZAEJHY-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate

tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate (PubChem CID 71255898) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate
PubChem CID71255898
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nametert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2nc3ccccc3[nH]2)csc1N
InChIInChI=1S/C16H17N3O2S/c1-16(2,3)21-15(20)12-9(8-22-13(12)17)14-18-10-6-4-5-7-11(10)19-14/h4-8H,17H2,1-3H3,(H,18,19)
InChIKeyURIKUDSOZAEJHY-UHFFFAOYSA-N
XLogP3.83
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)ethanone;4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylic acid;tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate;tert-butyl 4-(1H-benzimidazol-2-yl)-2-[2-(3-fluorophenyl)-2-oxoethyl]thiophene-3-carboxylate;tert-butyl 2-cyanoacetate;sulfane
CID 160813146
tert-butyl N-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate
CID 142043040
2-(1H-benzimidazol-2-yl)terephthalic acid
CID 6395633
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
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3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
2-(1H-benzimidazol-2-yl)benzamide
CID 23510026
5-(1H-benzimidazol-2-yl)pyrimidine-2,4-diamine
CID 102284104
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
CID 133057606
tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 172834135
tert-butyl N-[[5-(1H-benzimidazol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 135921701
5-amino-2-(1H-benzimidazol-2-yl)phenol
CID 135578129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate (CID 71255898) is tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2nc3ccccc3[nH]2)csc1N.
What is the InChIKey of tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate?
The InChIKey is URIKUDSOZAEJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-16(2,3)21-15(20)12-9(8-22-13(12)17)14-18-10-6-4-5-7-11(10)19-14/h4-8H,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate?
tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(1H-benzimidazol-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 71255898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).