1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide

C16H15NO3S — CID 5262609

IUPAC1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
SMILESCC(NC(=O)C1Cc2ccccc2C(=O)O1)c1cccs1
InChIInChI=1S/C16H15NO3S/c1-10(14-7-4-8-21-14)17-15(18)13-9-11-5-2-3-6-12(11)16(19)20-13/h2-8,10,13H,9H2,1H3,(H,17,18)
InChIKeyFMMZPRVYOKVPBP-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.71
Rot. Bonds3

About 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 5262609) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID5262609
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
SMILESCC(NC(=O)C1Cc2ccccc2C(=O)O1)c1cccs1
InChIInChI=1S/C16H15NO3S/c1-10(14-7-4-8-21-14)17-15(18)13-9-11-5-2-3-6-12(11)16(19)20-13/h2-8,10,13H,9H2,1H3,(H,17,18)
InChIKeyFMMZPRVYOKVPBP-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1R)-1-thiophen-2-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37006047
N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43059240
(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30823270
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866
N-(1-thiophen-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43534409
(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 99811513
(3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 99811510
5-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688785
N-(1-thiophen-2-ylethyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901236
N-[(1R)-1-thiophen-2-ylethyl]morpholine-2-carboxamide
CID 81408817
(2S)-N-[(R)-cyclopentyl(thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 39612398
N-[(1S)-1-thiophen-2-ylethyl]oxane-4-carboxamide
CID 30971824

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide (CID 5262609) is 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide is CC(NC(=O)C1Cc2ccccc2C(=O)O1)c1cccs1.
What is the InChIKey of 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is FMMZPRVYOKVPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10(14-7-4-8-21-14)17-15(18)13-9-11-5-2-3-6-12(11)16(19)20-13/h2-8,10,13H,9H2,1H3,(H,17,18).
What are the key properties of 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 5262609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).