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

C20H17NO3S — CID 55747636

IUPACN-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2csc3ccccc23)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H17NO3S/c1-20(10-13-6-2-3-8-16(13)18(22)24-20)19(23)21-11-14-12-25-17-9-5-4-7-15(14)17/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyAEFKXZFRZVARRU-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.69
Rot. Bonds3

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

N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55747636) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55747636
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2csc3ccccc23)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H17NO3S/c1-20(10-13-6-2-3-8-16(13)18(22)24-20)19(23)21-11-14-12-25-17-9-5-4-7-15(14)17/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyAEFKXZFRZVARRU-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55747636) is N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)NCc2csc3ccccc23)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is AEFKXZFRZVARRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-20(10-13-6-2-3-8-16(13)18(22)24-20)19(23)21-11-14-12-25-17-9-5-4-7-15(14)17/h2-9,12H,10-11H2,1H3,(H,21,23).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55747636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).