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

C16H23NO3S — CID 43092363

IUPAC4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCCC1CCc2sc(C(=O)N(C)CCCC(=O)O)cc2C1
InChIInChI=1S/C16H23NO3S/c1-3-11-6-7-13-12(9-11)10-14(21-13)16(20)17(2)8-4-5-15(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyBGAQJZABZXLVHU-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.20
Rot. Bonds6

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

4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid (PubChem CID 43092363) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
PubChem CID43092363
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCCC1CCc2sc(C(=O)N(C)CCCC(=O)O)cc2C1
InChIInChI=1S/C16H23NO3S/c1-3-11-6-7-13-12(9-11)10-14(21-13)16(20)17(2)8-4-5-15(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyBGAQJZABZXLVHU-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
CID 60990092
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
CID 81269516
N,5-diethyl-N-(2-hydroxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79376648
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81062838
N-(2-hydroxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655141
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60593252
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid (CID 43092363) is 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid is CCC1CCc2sc(C(=O)N(C)CCCC(=O)O)cc2C1.
What is the InChIKey of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The InChIKey is BGAQJZABZXLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-11-6-7-13-12(9-11)10-14(21-13)16(20)17(2)8-4-5-15(18)19/h10-11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43092363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).