N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide

C22H21NO5S — CID 4647366

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H21NO5S/c1-15-6-8-16(9-7-15)13-23(18-10-11-29(26,27)14-18)21(24)19-12-17-4-2-3-5-20(17)28-22(19)25/h2-9,12,18H,10-11,13-14H2,1H3
InChIKeyVYWSLLSIBNZWEN-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.93
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 4647366) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID4647366
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H21NO5S/c1-15-6-8-16(9-7-15)13-23(18-10-11-29(26,27)14-18)21(24)19-12-17-4-2-3-5-20(17)28-22(19)25/h2-9,12,18H,10-11,13-14H2,1H3
InChIKeyVYWSLLSIBNZWEN-UHFFFAOYSA-N
XLogP2.93
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-ethyl-2-oxo-2H-chromene-3-carboxamide
CID 2985537
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 16194972
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 3585299
N-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 1157314
N-benzyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-oxo-2H-chromene-3-carboxamide
CID 2946073
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-N-[4-(propan-2-yl)benzyl]-2H-chromene-3-carboxamide
CID 3733774
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 4318021
N-(4-(dimethylamino)benzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 4615689
N-(3,5-dimethylphenyl)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 12006016
N-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)-2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 12006070
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-methoxybenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 16437423
N-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-2-oxo-2H-chromene-3-carboxamide
CID 2948371

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide (CID 4647366) is N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide is Cc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is VYWSLLSIBNZWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-15-6-8-16(9-7-15)13-23(18-10-11-29(26,27)14-18)21(24)19-12-17-4-2-3-5-20(17)28-22(19)25/h2-9,12,18H,10-11,13-14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).