methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate

C12H13NO2S — CID 121413842

IUPACmethyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cccc(N(C)C)c2s1
InChIInChI=1S/C12H13NO2S/c1-13(2)9-6-4-5-8-7-10(12(14)15-3)16-11(8)9/h4-7H,1-3H3
InChIKeyYDAKEVSMLWUGNK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.75
Rot. Bonds2

About methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate

methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate (PubChem CID 121413842) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate
PubChem CID121413842
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cccc(N(C)C)c2s1
InChIInChI=1S/C12H13NO2S/c1-13(2)9-6-4-5-8-7-10(12(14)15-3)16-11(8)9/h4-7H,1-3H3
InChIKeyYDAKEVSMLWUGNK-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-chlorothieno[2,3-c]pyridine-2-carboxylate
CID 84691442
methyl 7-aminothieno[2,3-c]pyridine-2-carboxylate
CID 84675996
methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
CID 121413713
ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
methyl 7-chloro-6-ethynyl-1-benzothiophene-2-carboxylate
CID 167717065
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
methyl 5-(dimethylamino)thiophene-2-carboxylate
CID 10773874
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
7-(2-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 90141254
(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
CID 131261754
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate (CID 121413842) is methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cccc(N(C)C)c2s1.
What is the InChIKey of methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is YDAKEVSMLWUGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-13(2)9-6-4-5-8-7-10(12(14)15-3)16-11(8)9/h4-7H,1-3H3.
What are the key properties of methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate?
methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dimethylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 121413842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).