methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate

C15H19N2O2S+ — CID 4746466

IUPACmethyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate
SMILESCCc1[nH+]c2sc(C(=O)OC)c(N)c2c2c1CCCC2
InChIInChI=1S/C15H18N2O2S/c1-3-10-8-6-4-5-7-9(8)11-12(16)13(15(18)19-2)20-14(11)17-10/h3-7,16H2,1-2H3/p+1
InChIKeyIDKXWTFMQLZAJB-UHFFFAOYSA-O
MW291.40 g/mol
LogP2.53
Rot. Bonds2

About methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate

methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate (PubChem CID 4746466) has the molecular formula C15H19N2O2S+ and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate
PubChem CID4746466
Molecular FormulaC15H19N2O2S+
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Namemethyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate
SMILESCCc1[nH+]c2sc(C(=O)OC)c(N)c2c2c1CCCC2
InChIInChI=1S/C15H18N2O2S/c1-3-10-8-6-4-5-7-9(8)11-12(16)13(15(18)19-2)20-14(11)17-10/h3-7,16H2,1-2H3/p+1
InChIKeyIDKXWTFMQLZAJB-UHFFFAOYSA-O
XLogP2.53
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-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 3-amino-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 133058387
methyl 1-amino-5-piperidin-1-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 915749
ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate
CID 4103706
methyl 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 3341332
ethyl 1-amino-5-propyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 914223
ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4744821
butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4624136
1-amino-N,N,5-triethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 770116
1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 7366085
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
ethyl 1-amino-5-(3,5-dimethylpyrazol-1-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 51039335
methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 61254585

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate?
The IUPAC name of methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate (CID 4746466) is methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate.
What is the SMILES notation for methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate?
The canonical SMILES for methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate is CCc1[nH+]c2sc(C(=O)OC)c(N)c2c2c1CCCC2.
What is the InChIKey of methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate?
The InChIKey is IDKXWTFMQLZAJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N2O2S/c1-3-10-8-6-4-5-7-9(8)11-12(16)13(15(18)19-2)20-14(11)17-10/h3-7,16H2,1-2H3/p+1.
What are the key properties of methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate?
methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate has a molecular weight of 291.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate is sourced from PubChem (CID 4746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).