2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H19NO3S — CID 119212513

IUPAC2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CCCc1cccs1
InChIInChI=1S/C18H19NO3S/c20-16(9-3-6-14-7-4-12-23-14)19-11-10-13-5-1-2-8-15(13)17(19)18(21)22/h1-2,4-5,7-8,12,17H,3,6,9-11H2,(H,21,22)
InChIKeyMKZVYGGQVZVNGN-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.28
Rot. Bonds5

About 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212513) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212513
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CCCc1cccs1
InChIInChI=1S/C18H19NO3S/c20-16(9-3-6-14-7-4-12-23-14)19-11-10-13-5-1-2-8-15(13)17(19)18(21)22/h1-2,4-5,7-8,12,17H,3,6,9-11H2,(H,21,22)
InChIKeyMKZVYGGQVZVNGN-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212513) is 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)CCCc1cccs1.
What is the InChIKey of 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MKZVYGGQVZVNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-16(9-3-6-14-7-4-12-23-14)19-11-10-13-5-1-2-8-15(13)17(19)18(21)22/h1-2,4-5,7-8,12,17H,3,6,9-11H2,(H,21,22).
What are the key properties of 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).