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

C16H23NO3S — CID 81062838

IUPAC4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CCc2sc(C(=O)NCC(C)CC(=O)O)cc2C1
InChIInChI=1S/C16H23NO3S/c1-3-11-4-5-13-12(7-11)8-14(21-13)16(20)17-9-10(2)6-15(18)19/h8,10-11H,3-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyGTMLYEINHRUHFK-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.10
Rot. Bonds6

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

4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81062838) 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)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81062838
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CCc2sc(C(=O)NCC(C)CC(=O)O)cc2C1
InChIInChI=1S/C16H23NO3S/c1-3-11-4-5-13-12(7-11)8-14(21-13)16(20)17-9-10(2)6-15(18)19/h8,10-11H,3-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyGTMLYEINHRUHFK-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 81062838) is 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid is CCC1CCc2sc(C(=O)NCC(C)CC(=O)O)cc2C1.
What is the InChIKey of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is GTMLYEINHRUHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-11-4-5-13-12(7-11)8-14(21-13)16(20)17-9-10(2)6-15(18)19/h8,10-11H,3-7,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 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)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81062838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).