methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride

C10H14ClNO2S — CID 138037959

IUPACmethyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2c(s1)CCCNC2.Cl
InChIInChI=1S/C10H13NO2S.ClH/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9;/h5,11H,2-4,6H2,1H3;1H
InChIKeyMXALWAWIWPXWFF-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.99
Rot. Bonds1

About methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride

methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride (PubChem CID 138037959) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride
PubChem CID138037959
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Namemethyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2c(s1)CCCNC2.Cl
InChIInChI=1S/C10H13NO2S.ClH/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9;/h5,11H,2-4,6H2,1H3;1H
InChIKeyMXALWAWIWPXWFF-UHFFFAOYSA-N
XLogP1.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride (CID 138037959) is methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride is COC(=O)c1cc2c(s1)CCCNC2.Cl.
What is the InChIKey of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride?
The InChIKey is MXALWAWIWPXWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.ClH/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9;/h5,11H,2-4,6H2,1H3;1H.
What are the key properties of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride?
methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride has a molecular weight of 247.75 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate;hydrochloride is sourced from PubChem (CID 138037959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).