ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate

C17H25NO3S — CID 78901943

IUPACethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C17H25NO3S/c1-4-8-18(10-16(19)21-5-2)17(20)14-11-22-15-9-12(3)6-7-13(14)15/h11-12H,4-10H2,1-3H3
InChIKeyQVTYHSXZZVYUND-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.29
Rot. Bonds6

About ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate

ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate (PubChem CID 78901943) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate
PubChem CID78901943
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nameethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C17H25NO3S/c1-4-8-18(10-16(19)21-5-2)17(20)14-11-22-15-9-12(3)6-7-13(14)15/h11-12H,4-10H2,1-3H3
InChIKeyQVTYHSXZZVYUND-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate 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

ethyl 4-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazine-1-carboxylate
CID 78795941
N-methoxy-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55027960
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
(4-ethylpiperazin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236090
(4-methylpiperidin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236486
ethyl 2-[(4-methylcyclohexanecarbonyl)-propylamino]acetate
CID 79005878
2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 119203461
ethyl 2-[(4-methoxythiophene-2-carbonyl)-propylamino]acetate
CID 79465658
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 86918279
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8893838
N-[2-(dimethylamino)ethyl]-6-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 86824285
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate (CID 78901943) is ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1csc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate?
The InChIKey is QVTYHSXZZVYUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-4-8-18(10-16(19)21-5-2)17(20)14-11-22-15-9-12(3)6-7-13(14)15/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate?
ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate has a molecular weight of 323.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate is sourced from PubChem (CID 78901943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).