N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide

C21H19NO5S — CID 2946073

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO5S/c23-20(18-12-16-8-4-5-9-19(16)27-21(18)24)22(13-15-6-2-1-3-7-15)17-10-11-28(25,26)14-17/h1-9,12,17H,10-11,13-14H2
InChIKeyDUIYTPNGYJSNEK-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.62
Rot. Bonds4

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (PubChem CID 2946073) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
PubChem CID2946073
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19NO5S/c23-20(18-12-16-8-4-5-9-19(16)27-21(18)24)22(13-15-6-2-1-3-7-15)17-10-11-28(25,26)14-17/h1-9,12,17H,10-11,13-14H2
InChIKeyDUIYTPNGYJSNEK-UHFFFAOYSA-N
XLogP2.62
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.62
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

2-oxo-N-[(4-sulfamoylphenyl)methyl]-2H-chromene-3-carboxamide
CID 4572067
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-(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-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (CID 2946073) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The InChIKey is DUIYTPNGYJSNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-20(18-12-16-8-4-5-9-19(16)27-21(18)24)22(13-15-6-2-1-3-7-15)17-10-11-28(25,26)14-17/h1-9,12,17H,10-11,13-14H2.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2946073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).