3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid

C15H21NO3S — CID 60990092

IUPAC3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
SMILESCCC1CCc2sc(C(=O)N(C)CCC(=O)O)cc2C1
InChIInChI=1S/C15H21NO3S/c1-3-10-4-5-12-11(8-10)9-13(20-12)15(19)16(2)7-6-14(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyWFIAWOHXEOXCTD-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.81
Rot. Bonds5

About 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid

3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid (PubChem CID 60990092) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
PubChem CID60990092
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
SMILESCCC1CCc2sc(C(=O)N(C)CCC(=O)O)cc2C1
InChIInChI=1S/C15H21NO3S/c1-3-10-4-5-12-11(8-10)9-13(20-12)15(19)16(2)7-6-14(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyWFIAWOHXEOXCTD-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43092363
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52502681
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
N,5-diethyl-N-(2-hydroxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79376648
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81062838
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
N-(2-hydroxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655141
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid (CID 60990092) is 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid is CCC1CCc2sc(C(=O)N(C)CCC(=O)O)cc2C1.
What is the InChIKey of 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is WFIAWOHXEOXCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-10-4-5-12-11(8-10)9-13(20-12)15(19)16(2)7-6-14(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid?
3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 60990092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).