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

C15H15NO5S — CID 30414199

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
SMILESC[C@]1(NC(=O)c2cc3ccccc3oc2=O)CCS(=O)(=O)C1
InChIInChI=1S/C15H15NO5S/c1-15(6-7-22(19,20)9-15)16-13(17)11-8-10-4-2-3-5-12(10)21-14(11)18/h2-5,8H,6-7,9H2,1H3,(H,16,17)/t15-/m0/s1
InChIKeyVPCYODLNKPERPF-HNNXBMFYSA-N
MW321.35 g/mol
LogP1.10
Rot. Bonds2

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

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide (PubChem CID 30414199) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
PubChem CID30414199
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
SMILESC[C@]1(NC(=O)c2cc3ccccc3oc2=O)CCS(=O)(=O)C1
InChIInChI=1S/C15H15NO5S/c1-15(6-7-22(19,20)9-15)16-13(17)11-8-10-4-2-3-5-12(10)21-14(11)18/h2-5,8H,6-7,9H2,1H3,(H,16,17)/t15-/m0/s1
InChIKeyVPCYODLNKPERPF-HNNXBMFYSA-N
XLogP1.10
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
N-(3-carbamoyl-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 34584567
N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide
CID 171914896
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 51183630
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-oxochromene-3-carboxamide
CID 110673344
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide (CID 30414199) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide is C[C@]1(NC(=O)c2cc3ccccc3oc2=O)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
The InChIKey is VPCYODLNKPERPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-15(6-7-22(19,20)9-15)16-13(17)11-8-10-4-2-3-5-12(10)21-14(11)18/h2-5,8H,6-7,9H2,1H3,(H,16,17)/t15-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 30414199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).