methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate

C15H13NO2S2 — CID 63398490

IUPACmethyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2csc3ccccc23)c(C)c1N
InChIInChI=1S/C15H13NO2S2/c1-8-12(16)14(15(17)18-2)20-13(8)10-7-19-11-6-4-3-5-9(10)11/h3-7H,16H2,1-2H3
InChIKeyNKFMKLOYKMCZLF-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.31
Rot. Bonds2

About methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate

methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate (PubChem CID 63398490) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate
PubChem CID63398490
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Namemethyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2csc3ccccc23)c(C)c1N
InChIInChI=1S/C15H13NO2S2/c1-8-12(16)14(15(17)18-2)20-13(8)10-7-19-11-6-4-3-5-9(10)11/h3-7H,16H2,1-2H3
InChIKeyNKFMKLOYKMCZLF-UHFFFAOYSA-N
XLogP4.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.31
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-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate (CID 63398490) is methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate is COC(=O)c1sc(-c2csc3ccccc23)c(C)c1N.
What is the InChIKey of methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is NKFMKLOYKMCZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-8-12(16)14(15(17)18-2)20-13(8)10-7-19-11-6-4-3-5-9(10)11/h3-7H,16H2,1-2H3.
What are the key properties of methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate?
methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 4.31, 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-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 63398490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).