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

C14H16N2O4S — CID 106112483

IUPACmethyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(CN)OC
InChIInChI=1S/C14H16N2O4S/c1-19-9(7-15)13(17)16-11-8-5-3-4-6-10(8)21-12(11)14(18)20-2/h3-6,9H,7,15H2,1-2H3,(H,16,17)
InChIKeyHAAVOYZBRZXRPK-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.60
Rot. Bonds5

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

methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 106112483) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID106112483
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C(CN)OC
InChIInChI=1S/C14H16N2O4S/c1-19-9(7-15)13(17)16-11-8-5-3-4-6-10(8)21-12(11)14(18)20-2/h3-6,9H,7,15H2,1-2H3,(H,16,17)
InChIKeyHAAVOYZBRZXRPK-UHFFFAOYSA-N
XLogP1.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 61258667
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3388604
methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 16837986

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate (CID 106112483) is methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)C(CN)OC.
What is the InChIKey of methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is HAAVOYZBRZXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-19-9(7-15)13(17)16-11-8-5-3-4-6-10(8)21-12(11)14(18)20-2/h3-6,9H,7,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 106112483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).