2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H18N2O5S2 — CID 119196202

IUPAC2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H18N2O5S2/c1-11(18-26(23,24)15-7-4-8-25-15)16(20)19-10-13-6-3-2-5-12(13)9-14(19)17(21)22/h2-8,11,14,18H,9-10H2,1H3,(H,21,22)
InChIKeyZAADIQSYWILPQC-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.45
Rot. Bonds5

About 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196202) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196202
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H18N2O5S2/c1-11(18-26(23,24)15-7-4-8-25-15)16(20)19-10-13-6-3-2-5-12(13)9-14(19)17(21)22/h2-8,11,14,18H,9-10H2,1H3,(H,21,22)
InChIKeyZAADIQSYWILPQC-UHFFFAOYSA-N
XLogP1.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
4-[2-(thiophen-2-ylsulfonylamino)propanoyl]morpholine-2-carboxylic acid
CID 119240076
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13322094
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
CID 119544649
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 56523305
lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide
CID 160590723
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196202) is 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(NS(=O)(=O)c1cccs1)C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ZAADIQSYWILPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-11(18-26(23,24)15-7-4-8-25-15)16(20)19-10-13-6-3-2-5-12(13)9-14(19)17(21)22/h2-8,11,14,18H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).