N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide

C17H13NO3S — CID 17015253

IUPACN-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-13-8-6-12(7-9-13)18-16(19)15-10-11-4-2-3-5-14(11)17(20)22-15/h2-10H,1H3,(H,18,19)
InChIKeyQRQZXHQNHHXKKN-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.52
Rot. Bonds3

About N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide

N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide (PubChem CID 17015253) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide
PubChem CID17015253
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC NameN-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-13-8-6-12(7-9-13)18-16(19)15-10-11-4-2-3-5-14(11)17(20)22-15/h2-10H,1H3,(H,18,19)
InChIKeyQRQZXHQNHHXKKN-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651
N-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide
CID 17015294
N-(4-methoxyphenyl)-5-oxo-[1,3]thiazolo[2,3-b]quinazoline-2-carboxamide
CID 1179338
ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
CID 20896755
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
5-tert-butyl-N-(4-methoxyphenyl)thiophene-2-carboxamide
CID 2741497
N-[(2S)-1-(2-methoxyphenyl)propan-2-yl]-1-oxoisothiochromene-3-carboxamide
CID 51498075
N-(4-methoxyphenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 6623288
N-(4-methoxyphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602484
sodium 6-methoxy-1-oxoisothiochromene-3-carboxylate
CID 23666644
N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27844583
N-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]quinazoline-2-carboxamide
CID 134106873

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide (CID 17015253) is N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide is COc1ccc(NC(=O)c2cc3ccccc3c(=O)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
The InChIKey is QRQZXHQNHHXKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-13-8-6-12(7-9-13)18-16(19)15-10-11-4-2-3-5-14(11)17(20)22-15/h2-10H,1H3,(H,18,19).
What are the key properties of N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-oxoisothiochromene-3-carboxamide is sourced from PubChem (CID 17015253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).