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

C15H18N2O3S — CID 61258305

IUPACmethyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(N)C(C)C
InChIInChI=1S/C15H18N2O3S/c1-8(2)11(16)14(18)17-12-9-6-4-5-7-10(9)21-13(12)15(19)20-3/h4-8,11H,16H2,1-3H3,(H,17,18)
InChIKeyCVDGNRNJRANUMR-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.61
Rot. Bonds4

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

methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 61258305) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID61258305
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(N)C(C)C
InChIInChI=1S/C15H18N2O3S/c1-8(2)11(16)14(18)17-12-9-6-4-5-7-10(9)21-13(12)15(19)20-3/h4-8,11H,16H2,1-3H3,(H,17,18)
InChIKeyCVDGNRNJRANUMR-UHFFFAOYSA-N
XLogP2.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.61
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-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate (CID 61258305) is methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)C(N)C(C)C.
What is the InChIKey of methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is CVDGNRNJRANUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-8(2)11(16)14(18)17-12-9-6-4-5-7-10(9)21-13(12)15(19)20-3/h4-8,11H,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 61258305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).