N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C21H19NO5S — CID 40946836

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CCS(=O)(=O)C3)cccc2c1=O
InChIInChI=1S/C21H19NO5S/c1-13-18(23)16-8-5-9-17(21(24)22-15-10-11-28(25,26)12-15)20(16)27-19(13)14-6-3-2-4-7-14/h2-9,15H,10-12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyREVSFBKTPLDTGH-HNNXBMFYSA-N
MW397.45 g/mol
LogP2.69
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 40946836) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID40946836
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CCS(=O)(=O)C3)cccc2c1=O
InChIInChI=1S/C21H19NO5S/c1-13-18(23)16-8-5-9-17(21(24)22-15-10-11-28(25,26)12-15)20(16)27-19(13)14-6-3-2-4-7-14/h2-9,15H,10-12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyREVSFBKTPLDTGH-HNNXBMFYSA-N
XLogP2.69
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(2-methylcyclobutyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 166200068
N-[4-(cyclopropylcarbamoyl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 46553863
tert-butyl 4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]piperidine-1-carboxylate
CID 60560484
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
N-(4-cyanopiperidin-3-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166291812
3-methyl-8-[3-(methylamino)pyrrolidine-1-carbonyl]-2-phenylchromen-4-one
CID 75469313
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 41009907
3-methyl-4-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)chromene-8-carboxamide
CID 125433000
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
2-hydroxy-3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propanoic acid
CID 166207623
3-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 2456791
3-methyl-4-oxo-2-phenyl-N-(2-piperidin-3-ylethyl)chromene-8-carboxamide;hydrochloride
CID 119557566

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 40946836) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CCS(=O)(=O)C3)cccc2c1=O.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is REVSFBKTPLDTGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-13-18(23)16-8-5-9-17(21(24)22-15-10-11-28(25,26)12-15)20(16)27-19(13)14-6-3-2-4-7-14/h2-9,15H,10-12H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 40946836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).