3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid

C14H19NO4S — CID 103153128

IUPAC3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCOC(CNC(=O)c1cc2c(s1)CCCC2)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-19-10(7-13(16)17)8-15-14(18)12-6-9-4-2-3-5-11(9)20-12/h6,10H,2-5,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyBEQDYMMAILTUIZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.85
Rot. Bonds6

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

3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid (PubChem CID 103153128) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
PubChem CID103153128
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
SMILESCOC(CNC(=O)c1cc2c(s1)CCCC2)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-19-10(7-13(16)17)8-15-14(18)12-6-9-4-2-3-5-11(9)20-12/h6,10H,2-5,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyBEQDYMMAILTUIZ-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114298734
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 38805142
N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66106403
N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120832251
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid (CID 103153128) is 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid is COC(CNC(=O)c1cc2c(s1)CCCC2)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
The InChIKey is BEQDYMMAILTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-10(7-13(16)17)8-15-14(18)12-6-9-4-2-3-5-11(9)20-12/h6,10H,2-5,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid?
3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 103153128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).