methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate

C14H16N2O3S — CID 61265850

IUPACmethyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(C)(C)N
InChIInChI=1S/C14H16N2O3S/c1-14(2,15)13(18)16-10-8-6-4-5-7-9(8)20-11(10)12(17)19-3/h4-7H,15H2,1-3H3,(H,16,18)
InChIKeyNHADUKGENUUYRH-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 61265850) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID61265850
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(C)(C)N
InChIInChI=1S/C14H16N2O3S/c1-14(2,15)13(18)16-10-8-6-4-5-7-9(8)20-11(10)12(17)19-3/h4-7H,15H2,1-3H3,(H,16,18)
InChIKeyNHADUKGENUUYRH-UHFFFAOYSA-N
XLogP2.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate (CID 61265850) is methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)C(C)(C)N.
What is the InChIKey of methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is NHADUKGENUUYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2,15)13(18)16-10-8-6-4-5-7-9(8)20-11(10)12(17)19-3/h4-7H,15H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 61265850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).