methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate

C14H11NO3S — CID 22902112

IUPACmethyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc3ccccc3o2)cc1N
InChIInChI=1S/C14H11NO3S/c1-17-14(16)13-9(15)7-12(19-13)11-6-8-4-2-3-5-10(8)18-11/h2-7H,15H2,1H3
InChIKeyXHIQJXAGRAPVBH-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.53
Rot. Bonds2

About methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate

methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate (PubChem CID 22902112) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate
PubChem CID22902112
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Namemethyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc3ccccc3o2)cc1N
InChIInChI=1S/C14H11NO3S/c1-17-14(16)13-9(15)7-12(19-13)11-6-8-4-2-3-5-10(8)18-11/h2-7H,15H2,1H3
InChIKeyXHIQJXAGRAPVBH-UHFFFAOYSA-N
XLogP3.53
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate (CID 22902112) is methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate is COC(=O)c1sc(-c2cc3ccccc3o2)cc1N.
What is the InChIKey of methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate?
The InChIKey is XHIQJXAGRAPVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-17-14(16)13-9(15)7-12(19-13)11-6-8-4-2-3-5-10(8)18-11/h2-7H,15H2,1H3.
What are the key properties of methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate?
methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate has a molecular weight of 273.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(1-benzofuran-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 22902112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).