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

C16H17NO5S — CID 2948371

IUPACN-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2oc1=O)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H17NO5S/c1-16(7-8-23(20,21)10-16)17(2)14(18)12-9-11-5-3-4-6-13(11)22-15(12)19/h3-6,9H,7-8,10H2,1-2H3
InChIKeyNUAGAJKFMLLSJN-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.44
Rot. Bonds2

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

N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (PubChem CID 2948371) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
PubChem CID2948371
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC NameN-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2oc1=O)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H17NO5S/c1-16(7-8-23(20,21)10-16)17(2)14(18)12-9-11-5-3-4-6-13(11)22-15(12)19/h3-6,9H,7-8,10H2,1-2H3
InChIKeyNUAGAJKFMLLSJN-UHFFFAOYSA-N
XLogP1.44
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.44
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

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CID 3585299
3-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}-2H-chromen-2-one
CID 1245773
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
(E)-3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)acrylamide
CID 16265615
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-methoxybenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 16437423
N-(3-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 3753410
N-(1,1-dioxidotetrahydro-3-thienyl)-2-oxo-N-(2-thienylmethyl)-2H-chromene-3-carboxamide
CID 2946800
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methylbenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 4647366
N-(1,1-dioxo-3-thiolanyl)-N-[(4-ethoxyphenyl)methyl]-2-oxo-1-benzopyran-3-carboxamide
CID 5156767
N-(3-bromobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 5168351

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (CID 2948371) is N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is CN(C(=O)c1cc2ccccc2oc1=O)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The InChIKey is NUAGAJKFMLLSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-16(7-8-23(20,21)10-16)17(2)14(18)12-9-11-5-3-4-6-13(11)22-15(12)19/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2948371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).