N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide

C18H15NO3S — CID 17015294

IUPACN-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C18H15NO3S/c1-22-15-9-5-3-7-13(15)11-19-17(20)16-10-12-6-2-4-8-14(12)18(21)23-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyJDMUARHPBBQMPX-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.20
Rot. Bonds4

About N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide

N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide (PubChem CID 17015294) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide
PubChem CID17015294
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C18H15NO3S/c1-22-15-9-5-3-7-13(15)11-19-17(20)16-10-12-6-2-4-8-14(12)18(21)23-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyJDMUARHPBBQMPX-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(2-methoxyphenyl)propan-2-yl]-1-oxoisothiochromene-3-carboxamide
CID 51498075
4-amino-N-[(2-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 61091924
N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 755236
6-methoxy-N-[(2-methoxyphenyl)methyl]thieno[2,3-b]quinoline-2-carboxamide
CID 22434613
N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015253
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26445074
5-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 53124439
5-indol-1-yl-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 20940671
2-(diethylamino)-N-[(2-methoxyphenyl)methyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 55864501
N-[(2-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2713308
2,4,5-trimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912738
N-[(2-methoxyphenyl)methyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 4171042

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide (CID 17015294) is N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide is COc1ccccc1CNC(=O)c1cc2ccccc2c(=O)s1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide?
The InChIKey is JDMUARHPBBQMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-15-9-5-3-7-13(15)11-19-17(20)16-10-12-6-2-4-8-14(12)18(21)23-16/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide is sourced from PubChem (CID 17015294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).