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

C10H13NO2S — CID 2769528

IUPACmethyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(c1N)CCCC2
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,11H2,1H3
InChIKeyWBBFZXDFNCRFGM-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.00
Rot. Bonds1

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

methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2769528) 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-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2769528
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(c1N)CCCC2
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,11H2,1H3
InChIKeyWBBFZXDFNCRFGM-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2769528) is methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2c(c1N)CCCC2.
What is the InChIKey of methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is WBBFZXDFNCRFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,11H2,1H3.
What are the key properties of methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
methyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-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-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2769528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).