methyl 3-(methylamino)-1-benzothiophene-2-carboxylate

C11H11NO2S — CID 12789528

IUPACmethyl 3-(methylamino)-1-benzothiophene-2-carboxylate
SMILESCNc1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C11H11NO2S/c1-12-9-7-5-3-4-6-8(7)15-10(9)11(13)14-2/h3-6,12H,1-2H3
InChIKeyHEDBTMVEFOAHKM-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.73
Rot. Bonds2

About methyl 3-(methylamino)-1-benzothiophene-2-carboxylate

methyl 3-(methylamino)-1-benzothiophene-2-carboxylate (PubChem CID 12789528) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 3-(methylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-1-benzothiophene-2-carboxylate
PubChem CID12789528
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 3-(methylamino)-1-benzothiophene-2-carboxylate
SMILESCNc1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C11H11NO2S/c1-12-9-7-5-3-4-6-8(7)15-10(9)11(13)14-2/h3-6,12H,1-2H3
InChIKeyHEDBTMVEFOAHKM-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
(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 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate
CID 58306773
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 106112483
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
methyl 3-ethenyl-1-benzothiophene-2-carboxylate
CID 163628289

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(methylamino)-1-benzothiophene-2-carboxylate (CID 12789528) is methyl 3-(methylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(methylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(methylamino)-1-benzothiophene-2-carboxylate is CNc1c(C(=O)OC)sc2ccccc12.
What is the InChIKey of methyl 3-(methylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is HEDBTMVEFOAHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-12-9-7-5-3-4-6-8(7)15-10(9)11(13)14-2/h3-6,12H,1-2H3.
What are the key properties of methyl 3-(methylamino)-1-benzothiophene-2-carboxylate?
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 12789528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).