methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

C10H13NO2S — CID 133058387

IUPACmethyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(N)c2c1CCCC2
InChIInChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h2-5,11H2,1H3
InChIKeyRWAUCTCZQWJGBD-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.00
Rot. Bonds1

About methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 133058387) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID133058387
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(N)c2c1CCCC2
InChIInChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h2-5,11H2,1H3
InChIKeyRWAUCTCZQWJGBD-UHFFFAOYSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate with MolForge

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Related Compounds

methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 915749
methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate
CID 4746466
methyl (14Z)-5-amino-3-thiatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),4,14-tetraene-4-carboxylate
CID 102247186
dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate
CID 46792312
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
CID 65354883
methyl 2-amino-4,5,6,7-tetrahydro-1H-indole-3-carboxylate
CID 83878869
methyl 5-amino-4-(dimethylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 64899109
methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 71042696
methyl 3-amino-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
CID 155090715
methyl 2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 11521576
tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 133057964

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (CID 133058387) is methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is COC(=O)c1sc(N)c2c1CCCC2.
What is the InChIKey of methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is RWAUCTCZQWJGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h2-5,11H2,1H3.
What are the key properties of methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 211.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 133058387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).