2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid

C15H21NO3S — CID 104682041

IUPAC2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
SMILESCC(CCCNC(=O)c1csc2c1CCCC2)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-10(15(18)19)5-4-8-16-14(17)12-9-20-13-7-3-2-6-11(12)13/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyNIJMHJVVTRKZQX-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.86
Rot. Bonds6

About 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid

2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid (PubChem CID 104682041) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
PubChem CID104682041
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
SMILESCC(CCCNC(=O)c1csc2c1CCCC2)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-10(15(18)19)5-4-8-16-14(17)12-9-20-13-7-3-2-6-11(12)13/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyNIJMHJVVTRKZQX-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881787
2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]pentanoic acid
CID 104682724
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965
N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3244633
N-[2-(dibutylamino)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881885
3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 86782777
N-(2-hydroxy-2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394002
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid (CID 104682041) is 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid is CC(CCCNC(=O)c1csc2c1CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid?
The InChIKey is NIJMHJVVTRKZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(15(18)19)5-4-8-16-14(17)12-9-20-13-7-3-2-6-11(12)13/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid?
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid is sourced from PubChem (CID 104682041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).