methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate

C13H14N2O3S — CID 10588651

IUPACmethyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C(=O)N(C)C)cc2c1N
InChIInChI=1S/C13H14N2O3S/c1-15(2)12(16)7-4-5-9-8(6-7)10(14)11(19-9)13(17)18-3/h4-6H,14H2,1-3H3
InChIKeyMULLXVQBVJSBKP-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.97
Rot. Bonds2

About methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate

methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 10588651) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate
PubChem CID10588651
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(C(=O)N(C)C)cc2c1N
InChIInChI=1S/C13H14N2O3S/c1-15(2)12(16)7-4-5-9-8(6-7)10(14)11(19-9)13(17)18-3/h4-6H,14H2,1-3H3
InChIKeyMULLXVQBVJSBKP-UHFFFAOYSA-N
XLogP1.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.97
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-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate (CID 10588651) is methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(C(=O)N(C)C)cc2c1N.
What is the InChIKey of methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MULLXVQBVJSBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15(2)12(16)7-4-5-9-8(6-7)10(14)11(19-9)13(17)18-3/h4-6H,14H2,1-3H3.
What are the key properties of methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate?
methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.97, 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-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 10588651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).