2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H18N2O4S — CID 119212675

IUPAC2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN(CC(=O)N1CCc2ccccc2C1C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C18H18N2O4S/c1-19(17(22)14-7-4-10-25-14)11-15(21)20-9-8-12-5-2-3-6-13(12)16(20)18(23)24/h2-7,10,16H,8-9,11H2,1H3,(H,23,24)
InChIKeyLRSFCIAWUCLUOZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.03
Rot. Bonds4

About 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212675) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212675
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN(CC(=O)N1CCc2ccccc2C1C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C18H18N2O4S/c1-19(17(22)14-7-4-10-25-14)11-15(21)20-9-8-12-5-2-3-6-13(12)16(20)18(23)24/h2-7,10,16H,8-9,11H2,1H3,(H,23,24)
InChIKeyLRSFCIAWUCLUOZ-UHFFFAOYSA-N
XLogP2.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195780
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513
N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 61410795
5-methyl-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122118795
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794
N-[2-[[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 97237562
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97234069
2-chloro-N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 42710518
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605437
2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212655
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212675) is 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CN(CC(=O)N1CCc2ccccc2C1C(=O)O)C(=O)c1cccs1.
What is the InChIKey of 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LRSFCIAWUCLUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-19(17(22)14-7-4-10-25-14)11-15(21)20-9-8-12-5-2-3-6-13(12)16(20)18(23)24/h2-7,10,16H,8-9,11H2,1H3,(H,23,24).
What are the key properties of 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).