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

C18H18N2O4S — CID 119195780

IUPAC2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(CC(=O)N1Cc2ccccc2CC1C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C18H18N2O4S/c1-19(17(22)15-7-4-8-25-15)11-16(21)20-10-13-6-3-2-5-12(13)9-14(20)18(23)24/h2-8,14H,9-11H2,1H3,(H,23,24)
InChIKeyGMJJZDXPAZKANB-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.86
Rot. Bonds4

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

2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195780) 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-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195780
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(CC(=O)N1Cc2ccccc2CC1C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C18H18N2O4S/c1-19(17(22)15-7-4-8-25-15)11-16(21)20-10-13-6-3-2-5-12(13)9-14(20)18(23)24/h2-8,14H,9-11H2,1H3,(H,23,24)
InChIKeyGMJJZDXPAZKANB-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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-1-carboxylic acid
CID 119212675
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3R)-2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702048
1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136912
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
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 61410795
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895781
methyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70245446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195780) is 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN(CC(=O)N1Cc2ccccc2CC1C(=O)O)C(=O)c1cccs1.
What is the InChIKey of 2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GMJJZDXPAZKANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-19(17(22)15-7-4-8-25-15)11-16(21)20-10-13-6-3-2-5-12(13)9-14(20)18(23)24/h2-8,14H,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-3-carboxylic acid?
2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 1.86, 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-3-carboxylic acid is sourced from PubChem (CID 119195780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).