3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid

C18H19NO3S — CID 119252527

IUPAC3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H19NO3S/c20-17(21)10-7-12-5-8-14(9-6-12)19-18(22)16-11-13-3-1-2-4-15(13)23-16/h5-6,8-9,11H,1-4,7,10H2,(H,19,22)(H,20,21)
InChIKeyYZIUXZHXENLPSU-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid

3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid (PubChem CID 119252527) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid
PubChem CID119252527
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H19NO3S/c20-17(21)10-7-12-5-8-14(9-6-12)19-18(22)16-11-13-3-1-2-4-15(13)23-16/h5-6,8-9,11H,1-4,7,10H2,(H,19,22)(H,20,21)
InChIKeyYZIUXZHXENLPSU-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-chloroethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114299179
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 45435038
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
N-(4-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9153937
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245498
N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2582289
S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate
CID 56579842

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid (CID 119252527) is 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid?
The InChIKey is YZIUXZHXENLPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(21)10-7-12-5-8-14(9-6-12)19-18(22)16-11-13-3-1-2-4-15(13)23-16/h5-6,8-9,11H,1-4,7,10H2,(H,19,22)(H,20,21).
What are the key properties of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid?
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 119252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).