2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

C19H15NO4S — CID 20927220

IUPAC2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccco2)C1c1cccs1
InChIInChI=1S/C19H15NO4S/c21-18-14-7-2-1-6-13(14)16(19(22)23)17(15-8-4-10-25-15)20(18)11-12-5-3-9-24-12/h1-10,16-17H,11H2,(H,22,23)
InChIKeyIFCHABNEYIOATM-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.91
Rot. Bonds4

About 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 20927220) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID20927220
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccco2)C1c1cccs1
InChIInChI=1S/C19H15NO4S/c21-18-14-7-2-1-6-13(14)16(19(22)23)17(15-8-4-10-25-15)20(18)11-12-5-3-9-24-12/h1-10,16-17H,11H2,(H,22,23)
InChIKeyIFCHABNEYIOATM-UHFFFAOYSA-N
XLogP3.91
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549503
(3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134852131
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
3-(furan-2-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 67367223
(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92704586
(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938523
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549259
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549325

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 20927220) is 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2ccco2)C1c1cccs1.
What is the InChIKey of 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is IFCHABNEYIOATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c21-18-14-7-2-1-6-13(14)16(19(22)23)17(15-8-4-10-25-15)20(18)11-12-5-3-9-24-12/h1-10,16-17H,11H2,(H,22,23).
What are the key properties of 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 20927220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).