N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H15NO3S — CID 55477990

IUPACN-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccc3sccc3c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H15NO3S/c1-19(11-13-4-2-3-5-15(13)17(21)23-19)18(22)20-14-6-7-16-12(10-14)8-9-24-16/h2-10H,11H2,1H3,(H,20,22)
InChIKeyWBNJGBYJQFCOKS-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.01
Rot. Bonds2

About N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55477990) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55477990
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC NameN-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccc3sccc3c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H15NO3S/c1-19(11-13-4-2-3-5-15(13)17(21)23-19)18(22)20-14-6-7-16-12(10-14)8-9-24-16/h2-10H,11H2,1H3,(H,20,22)
InChIKeyWBNJGBYJQFCOKS-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
(3R)-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 8569714
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 86921779
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55477990) is N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2ccc3sccc3c2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is WBNJGBYJQFCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-19(11-13-4-2-3-5-15(13)17(21)23-19)18(22)20-14-6-7-16-12(10-14)8-9-24-16/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55477990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).